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 219.6
[M+Na]+ 578.03322 221.9
[M-H]- 554.03672 220.7
[M+NH4]+ 573.07782 219.3
[M+K]+ 594.00716 213.8
[M+H-H2O]+ 538.04126 211.2
[M+HCOO]- 600.04220 218.8
[M+CH3COO]- 614.05785 246.6
[M+Na-2H]- 576.01867 224.3
[M]+ 555.04345 217.0
[M]- 555.04455 217.0
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.