CID 481275

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

Structural Information

Molecular Formula
C26H38N2O7S2
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)O
InChI
InChI=1S/C26H38N2O7S2/c1-20(2)17-28(37(34,35)26-13-9-23(30)10-14-26)19-24(31)15-16-27(18-21-5-3-4-6-21)36(32,33)25-11-7-22(29)8-12-25/h7-14,20-21,24,29-31H,3-6,15-19H2,1-2H3/t24-/m0/s1
InChIKey
HKGADLRTFLETOQ-DEOSSOPVSA-N
Compound name
N-(cyclopentylmethyl)-4-hydroxy-N-[(3S)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.21204 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.21932 226.6
[M+Na]+ 577.20126 224.6
[M-H]- 553.20476 231.9
[M+NH4]+ 572.24586 230.6
[M+K]+ 593.17520 221.9
[M+H-H2O]+ 537.20930 218.8
[M+HCOO]- 599.21024 231.2
[M+CH3COO]- 613.22589 247.4
[M+Na-2H]- 575.18671 225.3
[M]+ 554.21149 229.7
[M]- 554.21259 229.7
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.