CID 481233

N-((2s)-3-{(cyclopentylmethyl)[(1,3-thiazol-5-ylmethyl)sulfonyl]amino}-2-hydroxypropyl)phenyl-n-(2-phenylethyl)carboxamide

Structural Information

Molecular Formula
C28H35N3O4S2
SMILES
C1CCC(C1)CN(C[C@H](CN(CCC2=CC=CC=C2)C(=O)C3=CC=CC=C3)O)S(=O)(=O)CC4=CN=CS4
InChI
InChI=1S/C28H35N3O4S2/c32-26(20-31(18-24-11-7-8-12-24)37(34,35)21-27-17-29-22-36-27)19-30(16-15-23-9-3-1-4-10-23)28(33)25-13-5-2-6-14-25/h1-6,9-10,13-14,17,22,24,26,32H,7-8,11-12,15-16,18-21H2/t26-/m0/s1
InChIKey
VIHVVPPNPCGHQT-SANMLTNESA-N
Compound name
N-[(2S)-3-[cyclopentylmethyl(1,3-thiazol-5-ylmethylsulfonyl)amino]-2-hydroxypropyl]-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.2069 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.21418 229.0
[M+Na]+ 564.19612 228.6
[M-H]- 540.19962 239.7
[M+NH4]+ 559.24072 235.7
[M+K]+ 580.17006 225.0
[M+H-H2O]+ 524.20416 220.4
[M+HCOO]- 586.20510 238.4
[M+CH3COO]- 600.22075 246.1
[M+Na-2H]- 562.18157 225.3
[M]+ 541.20635 232.0
[M]- 541.20745 232.0
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.