CID 172758

Dtxsid50890135

Structural Information

Molecular Formula
C21H21N3O9S3
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)N)S(=O)(=O)O
InChI
InChI=1S/C21H21N3O9S3/c1-10-5-13(8-17(20(10)23)35(28,29)30)19(12-3-4-15(22)16(7-12)34(25,26)27)14-6-11(2)21(24)18(9-14)36(31,32)33/h3-9,23H,22,24H2,1-2H3,(H,25,26,27)(H,28,29,30)(H,31,32,33)
InChIKey
NHARGRDUFMJVSO-UHFFFAOYSA-N
Compound name
2-amino-5-[(4-amino-3-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

555.044 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.05128 218.6
[M+Na]+ 578.03322 223.1
[M+NH4]+ 573.07782 218.5
[M+K]+ 594.00716 219.2
[M-H]- 554.03672 217.8
[M+Na-2H]- 576.01867 221.2
[M]+ 555.04345 219.6
[M]- 555.04455 219.6
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.