CID 481218

N-[(2s)-3-({[(1,1-dioxothian-4-yl)methyl]sulfonyl}(cyclopentylmethyl)amino)-2-hydroxypropyl]phenyl-n-(2-phenylethyl)carboxamide

Structural Information

Molecular Formula
C30H42N2O6S2
SMILES
C1CCC(C1)CN(C[C@H](CN(CCC2=CC=CC=C2)C(=O)C3=CC=CC=C3)O)S(=O)(=O)CC4CCS(=O)(=O)CC4
InChI
InChI=1S/C30H42N2O6S2/c33-29(22-31(18-15-25-9-3-1-4-10-25)30(34)28-13-5-2-6-14-28)23-32(21-26-11-7-8-12-26)40(37,38)24-27-16-19-39(35,36)20-17-27/h1-6,9-10,13-14,26-27,29,33H,7-8,11-12,15-24H2/t29-/m0/s1
InChIKey
FWMSVBUOANQXIJ-LJAQVGFWSA-N
Compound name
N-[(2S)-3-[cyclopentylmethyl-[(1,1-dioxothian-4-yl)methylsulfonyl]amino]-2-hydroxypropyl]-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.2484 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.25568 237.4
[M+Na]+ 613.23762 234.0
[M-H]- 589.24112 246.4
[M+NH4]+ 608.28222 242.5
[M+K]+ 629.21156 230.9
[M+H-H2O]+ 573.24566 228.8
[M+HCOO]- 635.24660 242.5
[M+CH3COO]- 649.26225 254.5
[M+Na-2H]- 611.22307 235.3
[M]+ 590.24785 237.5
[M]- 590.24895 237.5
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.