CID 160848

Einecs 229-387-6

Structural Information

Molecular Formula
C37H30N8O10S2
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=C(C=C(C=C5)N)N)O)C)N=NC6=CC(=C(C=C6)O)C(=O)O
InChI
InChI=1S/C37H30N8O10S2/c1-18-11-20(3-7-28(18)41-40-24-6-10-32(46)26(16-24)37(48)49)21-4-8-29(19(2)12-21)42-45-35-33(57(53,54)55)14-22-13-25(56(50,51)52)17-31(34(22)36(35)47)44-43-30-9-5-23(38)15-27(30)39/h3-17,46-47H,38-39H2,1-2H3,(H,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
PAFBNXZJAXDPGJ-UHFFFAOYSA-N
Compound name
5-[[4-[4-[[8-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

810.15265 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.15993 284.5
[M+Na]+ 833.14187 296.9
[M-H]- 809.14537 288.7
[M+NH4]+ 828.18647 291.4
[M+K]+ 849.11581 286.8
[M+H-H2O]+ 793.14991 268.1
[M+HCOO]- 855.15085 291.7
[M+CH3COO]- 869.16650 294.0
[M+Na-2H]- 831.12732 316.4
[M]+ 810.15210 330.3
[M]- 810.15320 330.3
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.