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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.