PubChemLite - (2s)-5-[[(2s,5s,8s,11s,12s,15s,18s,21r)-5-benzyl-8-[(2s)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[(2s)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (C54H78N8O14)

Structural Information

Molecular Formula

SMILES

CCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)N[C@H]2[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N3[C@@H](CC[C@@H](C3=O)NC(=O)[C@@H](NC2=O)CC(C)C)O)C(C)C)C)CC4=CC=CC=C4)[C@@H](C)CC)C)C(=O)O

InChI

InChI=1S/C54H78N8O14/c1-10-15-41(64)55-39(27-34-18-20-35(63)21-19-34)48(68)57-37(53(73)74)22-24-42(65)59-45-32(8)76-54(75)44(31(7)11-2)60-49(69)40(28-33-16-13-12-14-17-33)61(9)52(72)46(30(5)6)62-43(66)25-23-36(51(62)71)56-47(67)38(26-29(3)4)58-50(45)70/h12-14,16-21,29-32,36-40,43-46,63,66H,10-11,15,22-28H2,1-9H3,(H,55,64)(H,56,67)(H,57,68)(H,58,70)(H,59,65)(H,60,69)(H,73,74)/t31-,32-,36-,37-,38-,39-,40-,43+,44-,45-,46-/m0/s1

InChIKey

HVAAQTDXUSPMLD-IGCJTOBOSA-N

Compound name

(2S)-5-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

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]+	1063.5710	327.4
[M+Na]+	1085.5529	326.9
[M-H]-	1061.5564	322.8
[M+NH4]+	1080.5975	325.3
[M+K]+	1101.5269	305.9
[M+H-H2O]+	1045.5610	297.9
[M+HCOO]-	1107.5619	324.9
[M+CH3COO]-	1121.5776	326.5
[M+Na-2H]-	1083.5384	345.2
[M]+	1062.5632	346.6
[M]-	1062.5642	346.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1063.5710

327.4

[M+Na]+

1085.5529

326.9

[M-H]-

1061.5564

322.8

[M+NH4]+

1080.5975

325.3

[M+K]+

1101.5269

305.9

[M+H-H2O]+

1045.5610

297.9

[M+HCOO]-

1107.5619

324.9

[M+CH3COO]-

1121.5776

326.5

[M+Na-2H]-

1083.5384

345.2

[M]+

1062.5632

346.6

[M]-

1062.5642

346.6

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

(2s)-5-[[(2s,5s,8s,11s,12s,15s,18s,21r)-5-benzyl-8-[(2s)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[(2s)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe