CID 481311

{(2s)-4-[(benzimidazol-5-ylsulfonyl)(cyclopentylmethyl)amino]-2-hydroxybutyl}[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amine

Structural Information

Molecular Formula
C28H40N4O6S2
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)C2=CC3=C(C=C2)N=CN3)O)S(=O)(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C28H40N4O6S2/c1-21(2)17-32(39(34,35)25-10-8-24(38-3)9-11-25)19-23(33)14-15-31(18-22-6-4-5-7-22)40(36,37)26-12-13-27-28(16-26)30-20-29-27/h8-13,16,20-23,33H,4-7,14-15,17-19H2,1-3H3,(H,29,30)/t23-/m0/s1
InChIKey
LKUVWDMIESVIEQ-QHCPKHFHSA-N
Compound name
N-(cyclopentylmethyl)-N-[(3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3H-benzimidazole-5-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.23895 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.24623 236.5
[M+Na]+ 615.22817 236.8
[M-H]- 591.23167 243.1
[M+NH4]+ 610.27277 240.5
[M+K]+ 631.20211 234.4
[M+H-H2O]+ 575.23621 229.6
[M+HCOO]- 637.23715 241.8
[M+CH3COO]- 651.25280 255.0
[M+Na-2H]- 613.21362 236.5
[M]+ 592.23840 243.2
[M]- 592.23950 243.2
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.