CID 458068

2-amino-8-(p-aminobenzamido)-1-naphthol-3,6-disulfonic acid

Structural Information

Molecular Formula
C17H15N3O8S2
SMILES
C1=CC(=CC=C1C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N)S(=O)(=O)O)N
InChI
InChI=1S/C17H15N3O8S2/c18-10-3-1-8(2-4-10)17(22)20-12-7-11(29(23,24)25)5-9-6-13(30(26,27)28)15(19)16(21)14(9)12/h1-7,21H,18-19H2,(H,20,22)(H,23,24,25)(H,26,27,28)
InChIKey
UTXRECIPQRHVGY-UHFFFAOYSA-N
Compound name
3-amino-5-[(4-aminobenzoyl)amino]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.03006 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.03734 194.4
[M+Na]+ 476.01928 199.7
[M-H]- 452.02278 195.9
[M+NH4]+ 471.06388 200.2
[M+K]+ 491.99322 194.4
[M+H-H2O]+ 436.02732 187.1
[M+HCOO]- 498.02826 201.4
[M+CH3COO]- 512.04391 228.9
[M+Na-2H]- 474.00473 200.1
[M]+ 453.02951 195.1
[M]- 453.03061 195.1
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.