CID 458917

Chembl5424557

Structural Information

Molecular Formula
C17H14N2O10S3
SMILES
C1=CC(=CC=C1C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C17H14N2O10S3/c18-11-3-1-9(2-4-11)17(20)19-14-7-12(30(21,22)23)5-10-6-13(31(24,25)26)8-15(16(10)14)32(27,28)29/h1-8H,18H2,(H,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)
InChIKey
XPFWGHLHRZIZBS-UHFFFAOYSA-N
Compound name
8-[(4-aminobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

501.98105 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.98833 204.9
[M+Na]+ 524.97027 208.3
[M-H]- 500.97377 204.6
[M+NH4]+ 520.01487 208.0
[M+K]+ 540.94421 202.1
[M+H-H2O]+ 484.97831 197.8
[M+HCOO]- 546.97925 205.3
[M+CH3COO]- 560.99490 230.3
[M+Na-2H]- 522.95572 214.9
[M]+ 501.98050 206.5
[M]- 501.98160 206.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe