CID 481292

3-{[((3s)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl)(cyclopentylmethyl)amino]sulfonyl}thiolane-1,1-dione

Structural Information

Molecular Formula
C25H42N2O8S3
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)C2CCS(=O)(=O)C2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C25H42N2O8S3/c1-20(2)16-27(37(31,32)24-10-8-23(35-3)9-11-24)18-22(28)12-14-26(17-21-6-4-5-7-21)38(33,34)25-13-15-36(29,30)19-25/h8-11,20-22,25,28H,4-7,12-19H2,1-3H3/t22-,25?/m0/s1
InChIKey
FXJRMBYHKVOBSY-XADRRFQNSA-N
Compound name
N-(cyclopentylmethyl)-N-[(3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-1,1-dioxothiolane-3-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.2103 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.21758 237.5
[M+Na]+ 617.19952 235.5
[M-H]- 593.20302 243.4
[M+NH4]+ 612.24412 244.7
[M+K]+ 633.17346 233.5
[M+H-H2O]+ 577.20756 233.0
[M+HCOO]- 639.20850 238.4
[M+CH3COO]- 653.22415 252.4
[M+Na-2H]- 615.18497 238.2
[M]+ 594.20975 242.5
[M]- 594.21085 242.5
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.