CID 17064

Acid orange 45

Structural Information

Molecular Formula
C35H27N5O9S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C6C=CC(=CC6=CC(=C5N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H27N5O9S3/c1-22-2-16-30(17-3-22)52(47,48)49-29-14-12-28(13-15-29)38-37-26-8-4-23(5-9-26)24-6-10-27(11-7-24)39-40-35-32-19-18-31(50(41,42)43)20-25(32)21-33(34(35)36)51(44,45)46/h2-21H,36H2,1H3,(H,41,42,43)(H,44,45,46)
InChIKey
KZKGWVLEJATMQM-UHFFFAOYSA-N
Compound name
3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

260
Patents

757.0971 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.10438 265.8
[M+Na]+ 780.08632 267.8
[M-H]- 756.08982 278.2
[M+NH4]+ 775.13092 260.5
[M+K]+ 796.06026 263.2
[M+H-H2O]+ 740.09436 252.5
[M+HCOO]- 802.09530 274.6
[M+CH3COO]- 816.11095 290.5
[M+Na-2H]- 778.07177 281.0
[M]+ 757.09655 270.2
[M]- 757.09765 270.2
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.