CID 481318

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

Structural Information

Molecular Formula
C27H40N2O7S2
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)C2=CC=C(C=C2)O)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C27H40N2O7S2/c1-21(2)18-29(38(34,35)27-14-10-25(36-3)11-15-27)20-24(31)16-17-28(19-22-6-4-5-7-22)37(32,33)26-12-8-23(30)9-13-26/h8-15,21-22,24,30-31H,4-7,16-20H2,1-3H3/t24-/m0/s1
InChIKey
UDBRFIFXOFZIFB-DEOSSOPVSA-N
Compound name
N-(cyclopentylmethyl)-4-hydroxy-N-[(3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.2277 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.23498 231.8
[M+Na]+ 591.21692 229.9
[M-H]- 567.22042 238.3
[M+NH4]+ 586.26152 236.0
[M+K]+ 607.19086 227.7
[M+H-H2O]+ 551.22496 223.5
[M+HCOO]- 613.22590 237.5
[M+CH3COO]- 627.24155 252.1
[M+Na-2H]- 589.20237 230.2
[M]+ 568.22715 236.9
[M]- 568.22825 236.9
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.