CID 105337

Dtxsid1070438

Structural Information

Molecular Formula
C28H24N6O8S
SMILES
CC1=CC(=CC(=C1O)C(=O)O)N=NC2=CC=C(C=C2)NC(=O)NC3=C(C=C(C=C3)N=NC4=CC(=CC=C4)S(=O)(=O)O)OC
InChI
InChI=1S/C28H24N6O8S/c1-16-12-21(14-23(26(16)35)27(36)37)34-31-18-8-6-17(7-9-18)29-28(38)30-24-11-10-20(15-25(24)42-2)33-32-19-4-3-5-22(13-19)43(39,40)41/h3-15,35H,1-2H3,(H,36,37)(H2,29,30,38)(H,39,40,41)
InChIKey
TWLXCHHDQDDDGB-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

604.13763 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.14491 237.0
[M+Na]+ 627.12685 239.2
[M-H]- 603.13035 250.2
[M+NH4]+ 622.17145 237.1
[M+K]+ 643.10079 238.0
[M+H-H2O]+ 587.13489 223.6
[M+HCOO]- 649.13583 259.0
[M+CH3COO]- 663.15148 274.9
[M+Na-2H]- 625.11230 242.3
[M]+ 604.13708 242.2
[M]- 604.13818 242.2
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.