CID 481304

((2s)-4-{(cyclopentylmethyl)[(1,3-thiazol-5-ylmethyl)sulfonyl]amino}-2-hydroxybutyl)[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amine

Structural Information

Molecular Formula
C25H39N3O6S3
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)CC2=CN=CS2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C25H39N3O6S3/c1-20(2)15-28(37(32,33)25-10-8-23(34-3)9-11-25)17-22(29)12-13-27(16-21-6-4-5-7-21)36(30,31)18-24-14-26-19-35-24/h8-11,14,19-22,29H,4-7,12-13,15-18H2,1-3H3/t22-/m0/s1
InChIKey
DKKGLUUFCYYMJS-QFIPXVFZSA-N
Compound name
N-[(2S)-4-[cyclopentylmethyl(1,3-thiazol-5-ylmethylsulfonyl)amino]-2-hydroxybutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.2001 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.20738 235.8
[M+Na]+ 596.18932 235.3
[M-H]- 572.19282 242.3
[M+NH4]+ 591.23392 241.5
[M+K]+ 612.16326 232.1
[M+H-H2O]+ 556.19736 229.0
[M+HCOO]- 618.19830 238.1
[M+CH3COO]- 632.21395 250.4
[M+Na-2H]- 594.17477 234.3
[M]+ 573.19955 241.5
[M]- 573.20065 241.5
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.