CID 9832431

Barusiban

Structural Information

Molecular Formula
C40H63N9O8S
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCSCCC(=O)N[C@@H](C(=O)N1)CC2=CNC3=CC=CC=C32)C(=O)N(C)[C@@H](CCCN)CO)CC(=O)N)[C@H](C)CC
InChI
InChI=1S/C40H63N9O8S/c1-6-23(3)34-38(55)46-31(20-32(42)51)36(53)45-29(40(57)49(5)26(22-50)11-10-16-41)14-17-58-18-15-33(52)44-30(19-25-21-43-28-13-9-8-12-27(25)28)37(54)47-35(24(4)7-2)39(56)48-34/h8-9,12-13,21,23-24,26,29-31,34-35,43,50H,6-7,10-11,14-20,22,41H2,1-5H3,(H2,42,51)(H,44,52)(H,45,53)(H,46,55)(H,47,54)(H,48,56)/t23-,24+,26+,29+,30-,31+,34+,35+/m1/s1
InChIKey
UGNGRKKDUVKQDF-IHOMMZCZSA-N
Compound name
(4S,7S,10S,13S,16R)-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-N-methyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

300
Patents

829.452 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.45928 284.4
[M+Na]+ 852.44122 288.2
[M-H]- 828.44472 276.0
[M+NH4]+ 847.48582 282.9
[M+K]+ 868.41516 271.0
[M+H-H2O]+ 812.44926 253.2
[M+HCOO]- 874.45020 283.3
[M+CH3COO]- 888.46585 285.9
[M+Na-2H]- 850.42667 291.5
[M]+ 829.45145 305.3
[M]- 829.45255 305.3
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

patents stripe