CID 481284

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

Structural Information

Molecular Formula
C26H44N2O6S2
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)C2CCCC2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C26H44N2O6S2/c1-21(2)18-28(36(32,33)26-14-12-24(34-3)13-15-26)20-23(29)16-17-27(19-22-8-4-5-9-22)35(30,31)25-10-6-7-11-25/h12-15,21-23,25,29H,4-11,16-20H2,1-3H3/t23-/m0/s1
InChIKey
SPHMWQAYGQNPNB-QHCPKHFHSA-N
Compound name
N-[(2S)-4-[cyclopentylmethyl(cyclopentylsulfonyl)amino]-2-hydroxybutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.2641 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.27138 231.1
[M+Na]+ 567.25332 228.2
[M-H]- 543.25682 238.7
[M+NH4]+ 562.29792 239.0
[M+K]+ 583.22726 227.0
[M+H-H2O]+ 527.26136 224.5
[M+HCOO]- 589.26230 236.7
[M+CH3COO]- 603.27795 248.5
[M+Na-2H]- 565.23877 226.6
[M]+ 544.26355 234.8
[M]- 544.26465 234.8
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.