CID 44147667

4-((4-((methyl-4-((2-hydroxybutyl)oxy)phenyl)azo)phenyl)amino)-3-nitro-n-(phenylsulfonyl)benzenesulfonamide, sodium salt

Structural Information

Molecular Formula
C29H29N5O8S2
SMILES
CCC(COC1=CC(=C(C=C1)N=NC2=CC=C(C=C2)NC3=C(C=C(C=C3)S(=O)(=O)NS(=O)(=O)C4=CC=CC=C4)[N+](=O)[O-])C)O
InChI
InChI=1S/C29H29N5O8S2/c1-3-23(35)19-42-24-13-15-27(20(2)17-24)32-31-22-11-9-21(10-12-22)30-28-16-14-26(18-29(28)34(36)37)44(40,41)33-43(38,39)25-7-5-4-6-8-25/h4-18,23,30,33,35H,3,19H2,1-2H3
InChIKey
OFNZLXWRRAVKIP-UHFFFAOYSA-N
Compound name
N-(benzenesulfonyl)-4-[4-[[4-(2-hydroxybutoxy)-2-methylphenyl]diazenyl]anilino]-3-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.14575 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.15303 233.1
[M+Na]+ 662.13497 242.1
[M+NH4]+ 657.17957 235.2
[M+K]+ 678.10891 237.1
[M-H]- 638.13847 240.3
[M+Na-2H]- 660.12042 243.3
[M]+ 639.14520 236.8
[M]- 639.14630 236.8
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.