CID 368163

Nsc638582

Structural Information

Molecular Formula
C28H22N4O12S2
SMILES
C1=CC(=C(C=C1C(=O)O)O)N=NC2=CC(=C(C=C2)CCC3=C(C=C(C=C3)N=NC4=C(C=C(C=C4)C(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H22N4O12S2/c33-23-11-17(27(35)36)5-9-21(23)31-29-19-7-3-15(25(13-19)45(39,40)41)1-2-16-4-8-20(14-26(16)46(42,43)44)30-32-22-10-6-18(28(37)38)12-24(22)34/h3-14,33-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
NRULZIBONMFPQR-UHFFFAOYSA-N
Compound name
4-[[4-[2-[4-[(4-carboxy-2-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]-3-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.06757 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.07485 244.9
[M+Na]+ 693.05679 255.5
[M-H]- 669.06029 247.8
[M+NH4]+ 688.10139 250.3
[M+K]+ 709.03073 243.4
[M+H-H2O]+ 653.06483 228.5
[M+HCOO]- 715.06577 251.7
[M+CH3COO]- 729.08142 273.6
[M+Na-2H]- 691.04224 270.2
[M]+ 670.06702 279.0
[M]- 670.06812 279.0
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.