CID 155802138

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

Structural Information

Molecular Formula
C53H70N8O14
SMILES
CC[C@@H](C)[C@@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N1C2=O)O)CC3=CC=C(C=C3)O)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H](CC4=CC=C(C=C4)O)O)C)C(C)C)CC5=CC=CC=C5)C
InChI
InChI=1S/C53H70N8O14/c1-7-29(4)45-52(73)60(6)39(26-31-11-9-8-10-12-31)48(69)58-43(28(2)3)53(74)75-30(5)44(59-46(67)36(21-23-41(54)65)55-49(70)40(64)27-33-15-19-35(63)20-16-33)50(71)57-38(25-32-13-17-34(62)18-14-32)47(68)56-37-22-24-42(66)61(45)51(37)72/h8-20,28-30,36-40,42-45,62-64,66H,7,21-27H2,1-6H3,(H2,54,65)(H,55,70)(H,56,68)(H,57,71)(H,58,69)(H,59,67)/t29-,30+,36-,37+,38+,39+,40-,42-,43+,44+,45-/m1/s1
InChIKey
JRUSMDKOMMRBPY-AQDMRTBMSA-N
Compound name
(2R)-N-[(2R,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-2-[(2R)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1042.5011 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1043.5084 316.7
[M+Na]+ 1065.4903 318.3
[M-H]- 1041.4938 311.6
[M+NH4]+ 1060.5349 315.2
[M+K]+ 1081.4643 298.2
[M+H-H2O]+ 1025.4984 287.3
[M+HCOO]- 1087.4993 315.1
[M+CH3COO]- 1101.5150 316.9
[M+Na-2H]- 1063.4758 333.9
[M]+ 1042.5006 337.1
[M]- 1042.5016 337.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.