CID 481290

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

Structural Information

Molecular Formula
C28H44N2O8S3
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)C2C(=O)CC(SC2=O)(C)C)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C28H44N2O8S3/c1-20(2)17-30(40(34,35)24-12-10-23(38-5)11-13-24)19-22(31)14-15-29(18-21-8-6-7-9-21)41(36,37)26-25(32)16-28(3,4)39-27(26)33/h10-13,20-22,26,31H,6-9,14-19H2,1-5H3/t22-,26?/m0/s1
InChIKey
ICMOGAMRCHOGGK-CHQVSRGASA-N
Compound name
N-(cyclopentylmethyl)-N-[(3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-6,6-dimethyl-2,4-dioxothiane-3-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.22595 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.23323 240.5
[M+Na]+ 655.21517 236.9
[M-H]- 631.21867 245.0
[M+NH4]+ 650.25977 244.2
[M+K]+ 671.18911 234.4
[M+H-H2O]+ 615.22321 234.6
[M+HCOO]- 677.22415 238.0
[M+CH3COO]- 691.23980 263.7
[M+Na-2H]- 653.20062 241.1
[M]+ 632.22540 244.7
[M]- 632.22650 244.7
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.