CID 11947715

Acid green 22

Structural Information

Molecular Formula
C39H40ClN2O6S2
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC(=C(C=C2)/C(=C\3/C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3C)/C5=CC=CC=C5Cl)C
InChI
InChI=1S/C39H39ClN2O6S2/c1-5-41(25-29-11-9-13-33(23-29)49(43,44)45)31-17-19-35(27(3)21-31)39(37-15-7-8-16-38(37)40)36-20-18-32(22-28(36)4)42(6-2)26-30-12-10-14-34(24-30)50(46,47)48/h7-24H,5-6,25-26H2,1-4H3,(H-,43,44,45,46,47,48)/p+1
InChIKey
XZSNILLKKDGPKK-UHFFFAOYSA-O
Compound name
[(4E)-4-[(2-chlorophenyl)-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

643
Patents

731.20166 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.20894 261.4
[M+Na]+ 754.19088 275.7
[M+NH4]+ 749.23548 265.8
[M+K]+ 770.16482 265.7
[M-H]- 730.19438 270.9
[M+Na-2H]- 752.17633 273.1
[M]+ 731.20111 267.7
[M]- 731.20221 267.7
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

patents stripe