CID 481288

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

Structural Information

Molecular Formula
C26H44N2O8S3
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)C2CCCS(=O)(=O)C2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C26H44N2O8S3/c1-21(2)17-28(38(32,33)25-12-10-24(36-3)11-13-25)19-23(29)14-15-27(18-22-7-4-5-8-22)39(34,35)26-9-6-16-37(30,31)20-26/h10-13,21-23,26,29H,4-9,14-20H2,1-3H3/t23-,26?/m0/s1
InChIKey
YBOMWZNNEUOYKL-ZZHFZYNASA-N
Compound name
N-(cyclopentylmethyl)-N-[(3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-1,1-dioxothiane-3-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.22595 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.23323 236.4
[M+Na]+ 631.21517 232.5
[M-H]- 607.21867 240.8
[M+NH4]+ 626.25977 240.7
[M+K]+ 647.18911 230.0
[M+H-H2O]+ 591.22321 230.2
[M+HCOO]- 653.22415 234.6
[M+CH3COO]- 667.23980 256.0
[M+Na-2H]- 629.20062 238.2
[M]+ 608.22540 239.2
[M]- 608.22650 239.2
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.