CID 481291

3-{[((3s)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl)(cyclopentylmethyl)amino]sulfonyl}-6,6-dimethylthiane-1,1,2,4-tetraone

Structural Information

Molecular Formula
C28H44N2O10S3
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)C2C(=O)CC(S(=O)(=O)C2=O)(C)C)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C28H44N2O10S3/c1-20(2)17-30(42(36,37)24-12-10-23(40-5)11-13-24)19-22(31)14-15-29(18-21-8-6-7-9-21)43(38,39)26-25(32)16-28(3,4)41(34,35)27(26)33/h10-13,20-22,26,31H,6-9,14-19H2,1-5H3/t22-,26?/m0/s1
InChIKey
NPUFPUZHNPYDHZ-CHQVSRGASA-N
Compound name
N-(cyclopentylmethyl)-N-[(3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-6,6-dimethyl-1,1,2,4-tetraoxothiane-3-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.2158 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.22308 240.2
[M+Na]+ 687.20502 237.1
[M-H]- 663.20852 244.2
[M+NH4]+ 682.24962 244.0
[M+K]+ 703.17896 235.8
[M+H-H2O]+ 647.21306 236.0
[M+HCOO]- 709.21400 238.0
[M+CH3COO]- 723.22965 267.5
[M+Na-2H]- 685.19047 244.9
[M]+ 664.21525 246.7
[M]- 664.21635 246.7
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.