CID 482989

4-[3-(5-hydroxy-7-sulfo-naphthalen-2-yl)-ureido]-benzoic acid, ethyl ester

Structural Information

Molecular Formula
C20H18N2O7S
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)O
InChI
InChI=1S/C20H18N2O7S/c1-2-29-19(24)12-3-5-14(6-4-12)21-20(25)22-15-7-8-17-13(9-15)10-16(11-18(17)23)30(26,27)28/h3-11,23H,2H2,1H3,(H2,21,22,25)(H,26,27,28)
InChIKey
ROXXSHASXCQGDX-UHFFFAOYSA-N
Compound name
7-[(4-ethoxycarbonylphenyl)carbamoylamino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.08347 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.09075 194.4
[M+Na]+ 453.07269 199.5
[M-H]- 429.07619 199.1
[M+NH4]+ 448.11729 202.9
[M+K]+ 469.04663 196.0
[M+H-H2O]+ 413.08073 186.2
[M+HCOO]- 475.08167 208.5
[M+CH3COO]- 489.09732 224.8
[M+Na-2H]- 451.05814 198.4
[M]+ 430.08292 198.2
[M]- 430.08402 198.2
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.