CID 106013

67893-48-5

Structural Information

Molecular Formula
C27H24N6O6S
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=CC(=C(C=C3N)N)S(=O)(=O)O)C)N=NC4=CC(=C(C=C4)O)C(=O)O
InChI
InChI=1S/C27H24N6O6S/c1-14-9-16(3-6-22(14)31-30-18-5-8-25(34)19(11-18)27(35)36)17-4-7-23(15(2)10-17)32-33-24-13-26(40(37,38)39)21(29)12-20(24)28/h3-13,34H,28-29H2,1-2H3,(H,35,36)(H,37,38,39)
InChIKey
OKKIVTBWMBTKGB-UHFFFAOYSA-N
Compound name
5-[[4-[4-[(2,4-diamino-5-sulfophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.1478 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.15508 233.3
[M+Na]+ 583.13702 238.6
[M-H]- 559.14052 246.5
[M+NH4]+ 578.18162 235.7
[M+K]+ 599.11096 235.0
[M+H-H2O]+ 543.14506 220.6
[M+HCOO]- 605.14600 254.8
[M+CH3COO]- 619.16165 270.6
[M+Na-2H]- 581.12247 235.3
[M]+ 560.14725 236.2
[M]- 560.14835 236.2
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.