CID 508324

Schembl11989294

Structural Information

Molecular Formula
C30H46N4O5S
SMILES
CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)CNC)O)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C30H46N4O5S/c1-22(2)17-18-34(40(38,39)24-15-11-8-12-16-24)21-26(35)25(19-23-13-9-7-10-14-23)32-29(37)28(30(3,4)5)33-27(36)20-31-6/h7-16,22,25-26,28,31,35H,17-21H2,1-6H3,(H,32,37)(H,33,36)/t25-,26+,28+/m0/s1
InChIKey
CGKZYVDNPUMKSM-ZRRKCSAHSA-N
Compound name
(2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

574.3189 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.32618 237.5
[M+Na]+ 597.30812 232.0
[M-H]- 573.31162 240.6
[M+NH4]+ 592.35272 238.8
[M+K]+ 613.28206 231.2
[M+H-H2O]+ 557.31616 227.4
[M+HCOO]- 619.31710 246.8
[M+CH3COO]- 633.33275 264.8
[M+Na-2H]- 595.29357 234.5
[M]+ 574.31835 240.0
[M]- 574.31945 240.0
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.