CID 499522

8-(5,8-dimethoxy-2-methyl-6-nitro-quinolin-3-ylamino)-naphthalene-1,3,5-trisulfonic acid

Structural Information

Molecular Formula
C22H19N3O13S3
SMILES
CC1=C(C=C2C(=C(C=C(C2=N1)OC)[N+](=O)[O-])OC)NC3=C4C(=CC(=CC4=C(C=C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H19N3O13S3/c1-10-15(8-13-21(23-10)17(37-2)9-16(25(26)27)22(13)38-3)24-14-4-5-18(40(31,32)33)12-6-11(39(28,29)30)7-19(20(12)14)41(34,35)36/h4-9,24H,1-3H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)
InChIKey
BEFLGAIVXYXJHD-UHFFFAOYSA-N
Compound name
8-[(5,8-dimethoxy-2-methyl-6-nitroquinolin-3-yl)amino]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.008 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.01528 227.6
[M+Na]+ 651.99722 228.2
[M-H]- 628.00072 227.8
[M+NH4]+ 647.04182 224.6
[M+K]+ 667.97116 220.5
[M+H-H2O]+ 612.00526 222.9
[M+HCOO]- 674.00620 227.1
[M+CH3COO]- 688.02185 247.3
[M+Na-2H]- 649.98267 240.5
[M]+ 629.00745 256.3
[M]- 629.00855 256.3
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.