CID 481244

N-[(2s)-3-[(2-acetamido-4-methyl-thiazol-5-yl)sulfonyl-(cyclopentylmethyl)amino]-2-hydroxy-propyl]-n-phenethyl-benzamide

Structural Information

Molecular Formula
C30H38N4O5S2
SMILES
CC1=C(SC(=N1)NC(=O)C)S(=O)(=O)N(CC2CCCC2)C[C@H](CN(CCC3=CC=CC=C3)C(=O)C4=CC=CC=C4)O
InChI
InChI=1S/C30H38N4O5S2/c1-22-29(40-30(31-22)32-23(2)35)41(38,39)34(19-25-13-9-10-14-25)21-27(36)20-33(18-17-24-11-5-3-6-12-24)28(37)26-15-7-4-8-16-26/h3-8,11-12,15-16,25,27,36H,9-10,13-14,17-21H2,1-2H3,(H,31,32,35)/t27-/m0/s1
InChIKey
PRXQUDIEHDAVFT-MHZLTWQESA-N
Compound name
N-[(2S)-3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl-(cyclopentylmethyl)amino]-2-hydroxypropyl]-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.22833 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.23561 240.7
[M+Na]+ 621.21755 239.0
[M-H]- 597.22105 251.4
[M+NH4]+ 616.26215 244.7
[M+K]+ 637.19149 236.2
[M+H-H2O]+ 581.22559 232.1
[M+HCOO]- 643.22653 249.4
[M+CH3COO]- 657.24218 260.7
[M+Na-2H]- 619.20300 236.5
[M]+ 598.22778 244.4
[M]- 598.22888 244.4
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.