CID 481345

{2-hydroxy-3-[(2-methylpropyl)(phenylsulfonyl)amino]propyl}(2-methylpropyl)[(4-nitrophenyl)sulfonyl]amine

Structural Information

Molecular Formula
C23H33N3O7S2
SMILES
CC(C)CN(CC(CN(CC(C)C)S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-])O)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C23H33N3O7S2/c1-18(2)14-24(34(30,31)22-8-6-5-7-9-22)16-21(27)17-25(15-19(3)4)35(32,33)23-12-10-20(11-13-23)26(28)29/h5-13,18-19,21,27H,14-17H2,1-4H3
InChIKey
BAONEALWTOYEDA-UHFFFAOYSA-N
Compound name
N-[3-[benzenesulfonyl(2-methylpropyl)amino]-2-hydroxypropyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.17596 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.18324 216.9
[M+Na]+ 550.16518 214.3
[M-H]- 526.16868 221.6
[M+NH4]+ 545.20978 220.2
[M+K]+ 566.13912 208.0
[M+H-H2O]+ 510.17322 211.4
[M+HCOO]- 572.17416 224.8
[M+CH3COO]- 586.18981 241.4
[M+Na-2H]- 548.15063 220.4
[M]+ 527.17541 219.6
[M]- 527.17651 219.6
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.