CID 388374

Nsc683266

Structural Information

Molecular Formula
C20H16N2O9S3
SMILES
CC1=NC2=CC=CC=C2C(=C1)NC3=C4C(=CC(=CC4=C(C=C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C20H16N2O9S3/c1-11-8-17(13-4-2-3-5-15(13)21-11)22-16-6-7-18(33(26,27)28)14-9-12(32(23,24)25)10-19(20(14)16)34(29,30)31/h2-10H,1H3,(H,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)
InChIKey
HKPYHWIELLOOGJ-UHFFFAOYSA-N
Compound name
8-[(2-methylquinolin-4-yl)amino]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.0018 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.00908 213.4
[M+Na]+ 546.99102 220.2
[M-H]- 522.99452 214.4
[M+NH4]+ 542.03562 216.8
[M+K]+ 562.96496 213.4
[M+H-H2O]+ 506.99906 206.6
[M+HCOO]- 569.00000 213.7
[M+CH3COO]- 583.01565 233.6
[M+Na-2H]- 544.97647 226.1
[M]+ 524.00125 218.8
[M]- 524.00235 218.8
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.