CID 481220

N-((2s)-3-{[(6,6-dimethyl-1,1,2,4-tetraoxothian-3-yl)sulfonyl](cyclopentylmethyl)amino}-2-hydroxypropyl)phenyl-n-(2-phenylethyl)carboxamide

Structural Information

Molecular Formula
C31H40N2O8S2
SMILES
CC1(CC(=O)C(C(=O)S1(=O)=O)S(=O)(=O)N(CC2CCCC2)C[C@H](CN(CCC3=CC=CC=C3)C(=O)C4=CC=CC=C4)O)C
InChI
InChI=1S/C31H40N2O8S2/c1-31(2)19-27(35)28(30(37)42(31,38)39)43(40,41)33(20-24-13-9-10-14-24)22-26(34)21-32(18-17-23-11-5-3-6-12-23)29(36)25-15-7-4-8-16-25/h3-8,11-12,15-16,24,26,28,34H,9-10,13-14,17-22H2,1-2H3/t26-,28?/m0/s1
InChIKey
QFXOPFHWUTYORH-QODXOHEASA-N
Compound name
N-[(2S)-3-[cyclopentylmethyl-(6,6-dimethyl-1,1,2,4-tetraoxothian-3-yl)sulfonylamino]-2-hydroxypropyl]-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.2226 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.22988 242.0
[M+Na]+ 655.21182 240.6
[M-H]- 631.21532 251.5
[M+NH4]+ 650.25642 247.4
[M+K]+ 671.18576 238.9
[M+H-H2O]+ 615.21986 235.0
[M+HCOO]- 677.22080 247.0
[M+CH3COO]- 691.23645 263.7
[M+Na-2H]- 653.19727 241.6
[M]+ 632.22205 245.7
[M]- 632.22315 245.7
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.