CID 481293

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

Structural Information

Molecular Formula
C25H42N2O9S3
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)C2CS(=O)(=O)CC2O)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C25H42N2O9S3/c1-19(2)14-27(38(32,33)23-10-8-22(36-3)9-11-23)16-21(28)12-13-26(15-20-6-4-5-7-20)39(34,35)25-18-37(30,31)17-24(25)29/h8-11,19-21,24-25,28-29H,4-7,12-18H2,1-3H3/t21-,24?,25?/m0/s1
InChIKey
AEGVSFSTCWTQBY-ANYOXOOPSA-N
Compound name
N-(cyclopentylmethyl)-4-hydroxy-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

610.20526 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.21254 237.1
[M+Na]+ 633.19448 234.5
[M-H]- 609.19798 241.7
[M+NH4]+ 628.23908 243.0
[M+K]+ 649.16842 232.8
[M+H-H2O]+ 593.20252 233.2
[M+HCOO]- 655.20346 236.7
[M+CH3COO]- 669.21911 253.9
[M+Na-2H]- 631.17993 238.5
[M]+ 610.20471 242.2
[M]- 610.20581 242.2
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.