CID 481300

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

Structural Information

Molecular Formula
C25H40N4O6S2
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)CC2=NC=CN2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C25H40N4O6S2/c1-20(2)16-29(37(33,34)24-10-8-23(35-3)9-11-24)18-22(30)12-15-28(17-21-6-4-5-7-21)36(31,32)19-25-26-13-14-27-25/h8-11,13-14,20-22,30H,4-7,12,15-19H2,1-3H3,(H,26,27)/t22-/m0/s1
InChIKey
ZKNFGZJRVZHGKW-QFIPXVFZSA-N
Compound name
N-[(2S)-4-[cyclopentylmethyl(1H-imidazol-2-ylmethylsulfonyl)amino]-2-hydroxybutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.23895 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.24623 229.1
[M+Na]+ 579.22817 228.0
[M-H]- 555.23167 234.6
[M+NH4]+ 574.27277 233.5
[M+K]+ 595.20211 226.0
[M+H-H2O]+ 539.23621 221.6
[M+HCOO]- 601.23715 234.3
[M+CH3COO]- 615.25280 247.7
[M+Na-2H]- 577.21362 226.6
[M]+ 556.23840 234.0
[M]- 556.23950 234.0
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.