CID 172739

71130-65-9

Structural Information

Molecular Formula
C22H23N3O9S3
SMILES
CC1=CC(=CC(=C1N)S(=O)(=O)O)C(=C2C=C(C(=N)C(=C2)S(=O)(=O)O)C)C3=CC(=C(C(=C3)C)N)S(=O)(=O)O
InChI
InChI=1S/C22H23N3O9S3/c1-10-4-13(7-16(20(10)23)35(26,27)28)19(14-5-11(2)21(24)17(8-14)36(29,30)31)15-6-12(3)22(25)18(9-15)37(32,33)34/h4-9,23H,24-25H2,1-3H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)
InChIKey
GVJCFCFTXLYZPJ-UHFFFAOYSA-N
Compound name
2-amino-5-[(4-amino-3-methyl-5-sulfophenyl)-(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

569.05963 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.06691 222.8
[M+Na]+ 592.04885 225.1
[M-H]- 568.05235 224.0
[M+NH4]+ 587.09345 222.2
[M+K]+ 608.02279 217.2
[M+H-H2O]+ 552.05689 214.4
[M+HCOO]- 614.05783 221.6
[M+CH3COO]- 628.07348 250.8
[M+Na-2H]- 590.03430 226.7
[M]+ 569.05908 220.9
[M]- 569.06018 220.9
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.