PubChemLite - N-[(2s,5s,8s,11s,12s,15s,18s,21r)-5-benzyl-8-[(2s)-butan-2-yl]-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-2-[(1r)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide (C52H72N8O15)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@H]1C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)[C@@H](C)O)O)CC4CCC(C=C4)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)O)C

InChI

InChI=1S/C52H72N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-12,14-16,18-19,27-29,31,33,35-39,41-44,61-64,66H,6,13,17,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)/t27-,28+,29-,31?,33?,35?,36-,37-,38-,39?,41+,42-,43-,44-/m0/s1

InChIKey

NPFMRWVLZMWWHA-ZEOJLTFGSA-N

Compound name

N-[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1049.5190	315.3
[M+Na]+	1071.5009	315.2
[M-H]-	1047.5044	309.1
[M+NH4]+	1066.5455	312.9
[M+K]+	1087.4749	296.9
[M+H-H2O]+	1031.5090	286.0
[M+HCOO]-	1093.5099	312.8
[M+CH3COO]-	1107.5256	314.7
[M+Na-2H]-	1069.4864	332.5
[M]+	1048.5112	331.0
[M]-	1048.5122	331.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1049.5190

315.3

[M+Na]+

1071.5009

315.2

[M-H]-

1047.5044

309.1

[M+NH4]+

1066.5455

312.9

[M+K]+

1087.4749

296.9

[M+H-H2O]+

1031.5090

286.0

[M+HCOO]-

1093.5099

312.8

[M+CH3COO]-

1107.5256

314.7

[M+Na-2H]-

1069.4864

332.5

[M]+

1048.5112

331.0

[M]-

1048.5122

331.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-[(2s,5s,8s,11s,12s,15s,18s,21r)-5-benzyl-8-[(2s)-butan-2-yl]-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-2-[(1r)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe