CID 171773

66214-52-6

Structural Information

Molecular Formula
C34H28N6O8S2
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)N)S(=O)(=O)O)C)N=NC5=C(C=C6C=CC(=CC6=C5O)N)S(=O)(=O)O
InChI
InChI=1S/C34H28N6O8S2/c1-17-11-19(4-9-27(17)37-39-31-30(50(46,47)48)15-22-13-23(35)7-8-25(22)33(31)41)20-5-10-28(18(2)12-20)38-40-32-29(49(43,44)45)14-21-3-6-24(36)16-26(21)34(32)42/h3-16,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)
InChIKey
ATLZWIYRVDEQFQ-UHFFFAOYSA-N
Compound name
6-amino-3-[[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

712.141 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.14828 264.7
[M+Na]+ 735.13022 278.7
[M-H]- 711.13372 267.8
[M+NH4]+ 730.17482 271.8
[M+K]+ 751.10416 267.7
[M+H-H2O]+ 695.13826 249.7
[M+HCOO]- 757.13920 272.8
[M+CH3COO]- 771.15485 275.6
[M+Na-2H]- 733.11567 292.3
[M]+ 712.14045 308.7
[M]- 712.14155 308.7
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

patents stripe