CID 17418

C.i. direct brown 1:2

Structural Information

Molecular Formula
C32H26N8O6S
SMILES
CC1=CC(=C(C(=C1N)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O)N)N=NC5=CC=C(C=C5)S(=O)(=O)O
InChI
InChI=1S/C32H26N8O6S/c1-18-16-27(39-36-23-10-13-25(14-11-23)47(44,45)46)30(34)31(29(18)33)40-37-22-8-4-20(5-9-22)19-2-6-21(7-3-19)35-38-24-12-15-28(41)26(17-24)32(42)43/h2-17,41H,33-34H2,1H3,(H,42,43)(H,44,45,46)
InChIKey
QUCIBXXBUGRARB-UHFFFAOYSA-N
Compound name
5-[[4-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

650.1696 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.17688 250.6
[M+Na]+ 673.15882 260.7
[M+NH4]+ 668.20342 252.7
[M+K]+ 689.13276 248.6
[M-H]- 649.16232 262.4
[M+Na-2H]- 671.14427 269.1
[M]+ 650.16905 255.3
[M]- 650.17015 255.3
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

patents stripe