CID 74934512

Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-((4-(3-hydroxypropoxy)phenyl)azo)-, disodium salt

Structural Information

Molecular Formula
C32H32N4O10S2
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)OCCCO)S(=O)(=O)O)S(=O)(=O)O)OCCCO
InChI
InChI=1S/C32H32N4O10S2/c37-17-1-19-45-29-13-9-25(10-14-29)33-35-27-7-5-23(31(21-27)47(39,40)41)3-4-24-6-8-28(22-32(24)48(42,43)44)36-34-26-11-15-30(16-12-26)46-20-2-18-38/h3-16,21-22,37-38H,1-2,17-20H2,(H,39,40,41)(H,42,43,44)
InChIKey
RMUHBIQEDUYPRS-UHFFFAOYSA-N
Compound name
5-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-[2-[4-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

696.156 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.16328 256.0
[M+Na]+ 719.14522 256.1
[M-H]- 695.14872 265.4
[M+NH4]+ 714.18982 252.0
[M+K]+ 735.11916 251.6
[M+H-H2O]+ 679.15326 242.5
[M+HCOO]- 741.15420 269.2
[M+CH3COO]- 755.16985 277.7
[M+Na-2H]- 717.13067 263.4
[M]+ 696.15545 264.1
[M]- 696.15655 264.1
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.