CID 481281

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

Structural Information

Molecular Formula
C27H46N2O6S2
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)C2CCCCC2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C27H46N2O6S2/c1-22(2)19-29(37(33,34)27-15-13-25(35-3)14-16-27)21-24(30)17-18-28(20-23-9-7-8-10-23)36(31,32)26-11-5-4-6-12-26/h13-16,22-24,26,30H,4-12,17-21H2,1-3H3/t24-/m0/s1
InChIKey
NBCZGOMFIWCEMZ-DEOSSOPVSA-N
Compound name
N-[(2S)-4-[cyclohexylsulfonyl(cyclopentylmethyl)amino]-2-hydroxybutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.2797 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.28698 230.3
[M+Na]+ 581.26892 225.8
[M-H]- 557.27242 236.5
[M+NH4]+ 576.31352 235.4
[M+K]+ 597.24286 224.0
[M+H-H2O]+ 541.27696 222.3
[M+HCOO]- 603.27790 233.3
[M+CH3COO]- 617.29355 252.0
[M+Na-2H]- 579.25437 226.9
[M]+ 558.27915 231.8
[M]- 558.28025 231.8
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.