CID 136086368

72379-53-4

Structural Information

Molecular Formula
C24H17N3O14S3
SMILES
C1=CC(=CC=C1C(=O)O)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NS(=O)(=O)C4=CC(=C(C=C4)O)C(=O)O)O
InChI
InChI=1S/C24H17N3O14S3/c28-18-6-5-14(9-16(18)24(32)33)42(34,35)27-17-10-15(43(36,37)38)7-12-8-19(44(39,40)41)21(22(29)20(12)17)26-25-13-3-1-11(2-4-13)23(30)31/h1-10,27-29H,(H,30,31)(H,32,33)(H,36,37,38)(H,39,40,41)
InChIKey
UGDNPOAMPIODDV-UHFFFAOYSA-N
Compound name
5-[[7-[(4-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]sulfamoyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.98724 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.99452 231.1
[M+Na]+ 689.97646 242.4
[M-H]- 665.97996 234.3
[M+NH4]+ 685.02106 236.8
[M+K]+ 705.95040 230.1
[M+H-H2O]+ 649.98450 217.5
[M+HCOO]- 711.98544 238.6
[M+CH3COO]- 726.00109 264.3
[M+Na-2H]- 687.96191 253.6
[M]+ 666.98669 263.9
[M]- 666.98779 263.9
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.