CID 160848

C.i. direct brown 52, trisodium salt

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 264.8
[M+Na]+ 833.14187 271.3
[M+NH4]+ 828.18647 270.2
[M+K]+ 849.11581 267.6
[M-H]- 809.14537 264.7
[M+Na-2H]- 831.12732 290.0
[M]+ 810.15210 268.7
[M]- 810.15320 268.7
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

No patent data available for this compound.