CID 165363350

1056464-08-4

Structural Information

Molecular Formula
C29H22N6O14S3
SMILES
COC1=C(C=C(C(=C1)N=NC2=C(C=C3C=CC(=CC3=C2O)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C(=O)O)S(=O)(=O)O)O)S(=O)(=O)C=C
InChI
InChI=1S/C29H22N6O14S3/c1-3-50(41,42)22-13-20(36)19(12-21(22)49-2)31-32-24-23(52(46,47)48)10-14-4-5-15(11-18(14)27(24)37)30-33-25-26(29(39)40)34-35(28(25)38)16-6-8-17(9-7-16)51(43,44)45/h3-13,25,36-37H,1H2,2H3,(H,39,40)(H,43,44,45)(H,46,47,48)
InChIKey
YYPDHQPRQODHJH-UHFFFAOYSA-N
Compound name
4-[[7-[(4-ethenylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.0356 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.04288 249.8
[M+Na]+ 797.02482 261.8
[M-H]- 773.02832 251.7
[M+NH4]+ 792.06942 255.2
[M+K]+ 812.99876 249.2
[M+H-H2O]+ 757.03286 235.5
[M+HCOO]- 819.03380 256.4
[M+CH3COO]- 833.04945 259.7
[M+Na-2H]- 795.01027 266.0
[M]+ 774.03505 282.5
[M]- 774.03615 282.5
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.