CID 155802184

N-[(2r,5r,11r,12r,15r,18r,21s)-5-benzyl-8-[(2s)-butan-2-yl]-21-hydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-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
C51H74N8O13
SMILES
CC[C@H](C)C1C(=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)CC(C)C)O)CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)[C@@H](CC4=CC=C(C=C4)O)O)C
InChI
InChI=1S/C51H74N8O13/c1-9-29(6)42-51(71)72-30(7)43(57-44(64)34(19-21-40(52)62)53-47(67)39(61)26-32-15-17-33(60)18-16-32)48(68)55-36(23-27(2)3)45(65)54-35-20-22-41(63)59(49(35)69)38(24-28(4)5)50(70)58(8)37(46(66)56-42)25-31-13-11-10-12-14-31/h10-18,27-30,34-39,41-43,60-61,63H,9,19-26H2,1-8H3,(H2,52,62)(H,53,67)(H,54,65)(H,55,68)(H,56,66)(H,57,64)/t29-,30+,34?,35+,36+,37+,38+,39+,41-,42?,43+/m0/s1
InChIKey
LWLFZSOQVBERAE-PQGNRCIWSA-N
Compound name
N-[(2R,5R,11R,12R,15R,18R,21S)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-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

1006.53754 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.5448 318.5
[M+Na]+ 1029.5268 318.5
[M-H]- 1005.5303 312.8
[M+NH4]+ 1024.5714 316.3
[M+K]+ 1045.5007 298.3
[M+H-H2O]+ 989.53480 289.3
[M+HCOO]- 1051.5357 316.2
[M+CH3COO]- 1065.5514 318.0
[M+Na-2H]- 1027.5122 335.6
[M]+ 1006.5370 337.3
[M]- 1006.5381 337.3
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.