CID 482984

7-[(5-amino-1-naphthyl)carbamoylamino]-4-hydroxy-naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C21H17N3O5S
SMILES
C1=CC2=C(C=CC=C2NC(=O)NC3=CC4=CC(=CC(=C4C=C3)O)S(=O)(=O)O)C(=C1)N
InChI
InChI=1S/C21H17N3O5S/c22-18-5-1-4-17-16(18)3-2-6-19(17)24-21(26)23-13-7-8-15-12(9-13)10-14(11-20(15)25)30(27,28)29/h1-11,25H,22H2,(H2,23,24,26)(H,27,28,29)
InChIKey
JEJUOBYKEFCJSI-UHFFFAOYSA-N
Compound name
7-[(5-aminonaphthalen-1-yl)carbamoylamino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.0889 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.09618 191.7
[M+Na]+ 446.07812 199.2
[M-H]- 422.08162 197.3
[M+NH4]+ 441.12272 201.4
[M+K]+ 462.05206 193.7
[M+H-H2O]+ 406.08616 183.5
[M+HCOO]- 468.08710 207.2
[M+CH3COO]- 482.10275 227.9
[M+Na-2H]- 444.06357 199.3
[M]+ 423.08835 193.6
[M]- 423.08945 193.6
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.