CID 57346938

Dtxsid20721301

Structural Information

Molecular Formula
C36H29N7O11S3
SMILES
CC1=C(C=CC(=C1)NN=C2C(=CC3=C(C2=O)C=C(C=C3)NC4=CC(=CC=C4)S(=O)(=O)O)S(=O)(=O)O)N=NC5=C(C=C(C=C5)N=NC6=CC(=CC=C6)S(=O)(=O)O)OC
InChI
InChI=1S/C36H29N7O11S3/c1-21-15-26(11-13-31(21)41-42-32-14-12-27(20-33(32)54-2)39-38-25-6-4-8-29(18-25)56(48,49)50)40-43-35-34(57(51,52)53)16-22-9-10-24(19-30(22)36(35)44)37-23-5-3-7-28(17-23)55(45,46)47/h3-20,37,40H,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
ZEAAFJXRVOGXRU-UHFFFAOYSA-N
Compound name
3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]hydrazinylidene]-4-oxo-6-(3-sulfoanilino)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

831.1087 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.115976 281.4
[M+Na]+ 854.097918 294.5
[M-H]- 830.101424 285.4
[M+NH4]+ 849.142523 288.2
[M+K]+ 870.071858 282.3
[M+H-H2O]+ 814.105960 265.7
[M+HCOO]- 876.106901 288.7
[M+CH3COO]- 890.122551 291.1
[M+Na-2H]- 852.083366 308.3
[M]+ 831.10815142 324.6
[M]- 831.10924858 324.6
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.