CID 22832

Acid red 111 free acid

Structural Information

Molecular Formula
C37H30N4O10S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=CC(=C(C=C3)C4=C(C=C(C=C4)N=NC5=C(C=C6C=C(C=CC6=C5O)S(=O)(=O)O)S(=O)(=O)O)C)C
InChI
InChI=1S/C37H30N4O10S3/c1-22-4-12-30(13-5-22)54(49,50)51-29-10-6-26(7-11-29)38-39-27-8-15-32(23(2)18-27)33-16-9-28(19-24(33)3)40-41-36-35(53(46,47)48)21-25-20-31(52(43,44)45)14-17-34(25)37(36)42/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48)
InChIKey
YSHSHWHUIBZXKJ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

786.1124 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.11968 261.1
[M+Na]+ 809.10162 267.4
[M+NH4]+ 804.14622 264.8
[M+K]+ 825.07556 265.2
[M-H]- 785.10512 259.5
[M+Na-2H]- 807.08707 285.0
[M]+ 786.11185 263.3
[M]- 786.11295 263.3
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.