CID 481312

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

Structural Information

Molecular Formula
C28H39N3O7S2
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)C2=NC3=CC=CC=C3O2)O)S(=O)(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C28H39N3O7S2/c1-21(2)18-31(39(33,34)25-14-12-24(37-3)13-15-25)20-23(32)16-17-30(19-22-8-4-5-9-22)40(35,36)28-29-26-10-6-7-11-27(26)38-28/h6-7,10-15,21-23,32H,4-5,8-9,16-20H2,1-3H3/t23-/m0/s1
InChIKey
IVJAJSZDPJXXQL-QHCPKHFHSA-N
Compound name
N-(cyclopentylmethyl)-N-[(3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-1,3-benzoxazole-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.22296 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.23024 239.0
[M+Na]+ 616.21218 239.8
[M-H]- 592.21568 248.8
[M+NH4]+ 611.25678 243.6
[M+K]+ 632.18612 239.8
[M+H-H2O]+ 576.22022 232.6
[M+HCOO]- 638.22116 246.5
[M+CH3COO]- 652.23681 257.0
[M+Na-2H]- 614.19763 239.7
[M]+ 593.22241 248.7
[M]- 593.22351 248.7
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.