CID 136086389

73157-44-5

Structural Information

Molecular Formula
C34H29N13O10S3
SMILES
C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=CC=C(C=C5)N=NC6=CC(=C(C=C6N)N)S(=O)(=O)O)N)O
InChI
InChI=1S/C34H29N13O10S3/c35-17-1-10-25(22(36)13-17)44-40-18-2-8-21(9-3-18)43-47-33-29(60(55,56)57)12-16-11-28(59(52,53)54)32(31(39)30(16)34(33)48)46-42-20-6-4-19(5-7-20)41-45-26-15-27(58(49,50)51)24(38)14-23(26)37/h1-15,48H,35-39H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)
InChIKey
OZROOCIGEOAKGI-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-6-[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

875.13226 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.13954 298.4
[M+Na]+ 898.12148 309.6
[M-H]- 874.12498 302.2
[M+NH4]+ 893.16608 305.2
[M+K]+ 914.09542 304.5
[M+H-H2O]+ 858.12952 283.5
[M+HCOO]- 920.13046 304.8
[M+CH3COO]- 934.14611 306.5
[M+Na-2H]- 896.10693 333.8
[M]+ 875.13171 345.8
[M]- 875.13281 345.8
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.