CID 481294

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

Structural Information

Molecular Formula
C26H44N2O9S3
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)CC2CS(=O)(=O)CC2O)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C26H44N2O9S3/c1-20(2)14-28(40(35,36)25-10-8-24(37-3)9-11-25)16-23(29)12-13-27(15-21-6-4-5-7-21)39(33,34)18-22-17-38(31,32)19-26(22)30/h8-11,20-23,26,29-30H,4-7,12-19H2,1-3H3/t22?,23-,26?/m0/s1
InChIKey
FZMNXCNCHSOXMG-SBRHDKPSSA-N
Compound name
N-[(2S)-4-[cyclopentylmethyl-[(4-hydroxy-1,1-dioxothiolan-3-yl)methylsulfonyl]amino]-2-hydroxybutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.2209 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.22818 240.6
[M+Na]+ 647.21012 237.5
[M-H]- 623.21362 245.0
[M+NH4]+ 642.25472 245.9
[M+K]+ 663.18406 235.7
[M+H-H2O]+ 607.21816 236.5
[M+HCOO]- 669.21910 239.8
[M+CH3COO]- 683.23475 256.5
[M+Na-2H]- 645.19557 241.6
[M]+ 624.22035 245.9
[M]- 624.22145 245.9
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.