CID 135853505

68318-35-4

Structural Information

Molecular Formula
C36H29N7O12S3
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C(=C(C4=C3N)O)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C)N=NC6=C(C=C(C=C6)O)O
InChI
InChI=1S/C36H29N7O12S3/c1-18-13-20(3-10-26(18)39-41-28-12-7-24(44)17-29(28)45)21-4-11-27(19(2)14-21)40-42-34-30(57(50,51)52)15-22-16-31(58(53,54)55)35(36(46)32(22)33(34)37)43-38-23-5-8-25(9-6-23)56(47,48)49/h3-17,44-46H,37H2,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
YFOGNRPIBSQHTC-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[4-[(2,4-dihydroxyphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

847.10364 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.11092 285.7
[M+Na]+ 870.09286 299.8
[M-H]- 846.09636 290.5
[M+NH4]+ 865.13746 293.1
[M+K]+ 886.06680 287.4
[M+H-H2O]+ 830.10090 271.1
[M+HCOO]- 892.10184 293.4
[M+CH3COO]- 906.11749 295.7
[M+Na-2H]- 868.07831 314.0
[M]+ 847.10309 329.9
[M]- 847.10419 329.9
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.