CID 481307

{(2s)-4-[(cyclopentylmethyl)(3-pyridylsulfonyl)amino]-2-hydroxybutyl}[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amine

Structural Information

Molecular Formula
C26H39N3O6S2
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)C2=CN=CC=C2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C26H39N3O6S2/c1-21(2)18-29(36(31,32)25-12-10-24(35-3)11-13-25)20-23(30)14-16-28(19-22-7-4-5-8-22)37(33,34)26-9-6-15-27-17-26/h6,9-13,15,17,21-23,30H,4-5,7-8,14,16,18-20H2,1-3H3/t23-/m0/s1
InChIKey
NGRLWRSVJCLQGY-QHCPKHFHSA-N
Compound name
N-(cyclopentylmethyl)-N-[(3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]pyridine-3-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.228 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.23528 229.0
[M+Na]+ 576.21722 227.8
[M-H]- 552.22072 235.8
[M+NH4]+ 571.26182 233.2
[M+K]+ 592.19116 225.4
[M+H-H2O]+ 536.22526 220.0
[M+HCOO]- 598.22620 235.3
[M+CH3COO]- 612.24185 250.5
[M+Na-2H]- 574.20267 228.1
[M]+ 553.22745 234.2
[M]- 553.22855 234.2
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.