CID 481280

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

Structural Information

Molecular Formula
C27H41N3O6S2
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)C2=CC=CC(=C2)N)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C27H41N3O6S2/c1-21(2)18-30(37(32,33)26-13-11-25(36-3)12-14-26)20-24(31)15-16-29(19-22-7-4-5-8-22)38(34,35)27-10-6-9-23(28)17-27/h6,9-14,17,21-22,24,31H,4-5,7-8,15-16,18-20,28H2,1-3H3/t24-/m0/s1
InChIKey
UIFHKIGZGSXIGC-DEOSSOPVSA-N
Compound name
3-amino-N-(cyclopentylmethyl)-N-[(3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.24365 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.25093 232.2
[M+Na]+ 590.23287 230.1
[M-H]- 566.23637 239.3
[M+NH4]+ 585.27747 236.5
[M+K]+ 606.20681 227.6
[M+H-H2O]+ 550.24091 223.3
[M+HCOO]- 612.24185 239.4
[M+CH3COO]- 626.25750 256.8
[M+Na-2H]- 588.21832 230.5
[M]+ 567.24310 236.0
[M]- 567.24420 236.0
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.