CID 15954239

(2s,3s)-n-[(1s,2r)-3-[benzenesulfonyl(isopentyl)amino]-1-benzyl-2-hydroxy-propyl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide

Structural Information

Molecular Formula
C30H46N4O5S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CCC(C)C)S(=O)(=O)C2=CC=CC=C2)O)NC(=O)CNC
InChI
InChI=1S/C30H46N4O5S/c1-6-23(4)29(33-28(36)20-31-5)30(37)32-26(19-24-13-9-7-10-14-24)27(35)21-34(18-17-22(2)3)40(38,39)25-15-11-8-12-16-25/h7-16,22-23,26-27,29,31,35H,6,17-21H2,1-5H3,(H,32,37)(H,33,36)/t23-,26-,27+,29-/m0/s1
InChIKey
HCXWHCVSSVCCLT-QIBGPLTASA-N
Compound name
(2S,3S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.3189 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.32618 239.6
[M+Na]+ 597.30812 233.4
[M-H]- 573.31162 242.5
[M+NH4]+ 592.35272 240.6
[M+K]+ 613.28206 232.5
[M+H-H2O]+ 557.31616 229.0
[M+HCOO]- 619.31710 249.3
[M+CH3COO]- 633.33275 266.0
[M+Na-2H]- 595.29357 234.0
[M]+ 574.31835 242.1
[M]- 574.31945 242.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.