CID 5480088

4-hydroxy-6-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C24H17N3O8S
SMILES
C1=CC(=CC=C1C(=O)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)O)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C24H17N3O8S/c28-22-13-20(36(33,34)35)11-16-3-8-18(12-21(16)22)26-24(30)14-1-6-17(7-2-14)25-23(29)15-4-9-19(10-5-15)27(31)32/h1-13,28H,(H,25,29)(H,26,30)(H,33,34,35)
InChIKey
LTYAFLHGXWQOQF-UHFFFAOYSA-N
Compound name
4-hydroxy-6-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.07364 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.08092 207.8
[M+Na]+ 530.06286 209.5
[M-H]- 506.06636 214.9
[M+NH4]+ 525.10746 210.8
[M+K]+ 546.03680 201.5
[M+H-H2O]+ 490.07090 201.9
[M+HCOO]- 552.07184 221.8
[M+CH3COO]- 566.08749 232.9
[M+Na-2H]- 528.04831 215.2
[M]+ 507.07309 207.0
[M]- 507.07419 207.0
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.