CID 481283

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

Structural Information

Molecular Formula
C26H46N2O6S2
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)CC(C)(C)C)O)S(=O)(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C26H46N2O6S2/c1-21(2)17-28(36(32,33)25-13-11-24(34-6)12-14-25)19-23(29)15-16-27(18-22-9-7-8-10-22)35(30,31)20-26(3,4)5/h11-14,21-23,29H,7-10,15-20H2,1-6H3/t23-/m0/s1
InChIKey
MJQMAUDAEUAYKI-QHCPKHFHSA-N
Compound name
N-[(2S)-4-[cyclopentylmethyl(2,2-dimethylpropylsulfonyl)amino]-2-hydroxybutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.2797 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.28698 230.4
[M+Na]+ 569.26892 228.2
[M-H]- 545.27242 234.9
[M+NH4]+ 564.31352 236.8
[M+K]+ 585.24286 226.7
[M+H-H2O]+ 529.27696 222.9
[M+HCOO]- 591.27790 234.8
[M+CH3COO]- 605.29355 251.4
[M+Na-2H]- 567.25437 228.7
[M]+ 546.27915 237.2
[M]- 546.28025 237.2
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.