CID 136144092

68957-65-3

Structural Information

Molecular Formula
C36H29N11O7S2
SMILES
CC1=CC(=C(C=C1N)N)N=NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)N=NC5=C(C=C6C=C(C(=C(C6=C5N)O)N=NC7=CC=CC=C7)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H29N11O7S2/c1-18-13-27(25(38)17-24(18)37)45-44-23-11-12-26-28(16-23)41-36(40-26)19-7-9-22(10-8-19)43-46-33-29(55(49,50)51)14-20-15-30(56(52,53)54)34(35(48)31(20)32(33)39)47-42-21-5-3-2-4-6-21/h2-17,48H,37-39H2,1H3,(H,40,41)(H,49,50,51)(H,52,53,54)
InChIKey
UBZPHAFAOGJMSN-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[6-[(2,4-diamino-5-methylphenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

791.1693 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.17658 277.5
[M+Na]+ 814.15852 290.8
[M-H]- 790.16202 278.9
[M+NH4]+ 809.20312 284.2
[M+K]+ 830.13246 284.1
[M+H-H2O]+ 774.16656 260.5
[M+HCOO]- 836.16750 284.5
[M+CH3COO]- 850.18315 286.8
[M+Na-2H]- 812.14397 301.7
[M]+ 791.16875 325.0
[M]- 791.16985 325.0
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.