CID 3018000

70239-77-9

Structural Information

Molecular Formula
C17H14N2O8S2
SMILES
C1=CC(=CC(=C1)N)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C17H14N2O8S2/c18-10-3-1-2-9(6-10)17(21)19-13-4-5-15(29(25,26)27)12-7-11(28(22,23)24)8-14(20)16(12)13/h1-8,20H,18H2,(H,19,21)(H,22,23,24)(H,25,26,27)
InChIKey
GXAGGOUUTLWTGU-UHFFFAOYSA-N
Compound name
4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

438.01917 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.02645 191.8
[M+Na]+ 461.00839 199.6
[M+NH4]+ 456.05299 194.6
[M+K]+ 476.98233 195.2
[M-H]- 437.01189 191.4
[M+Na-2H]- 458.99384 195.5
[M]+ 438.01862 193.3
[M]- 438.01972 193.3
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

patents stripe