CID 21118948

Dtxsid70886595

Structural Information

Molecular Formula
C20H17NO7S
SMILES
C1=CC=C(C(=C1)C(CC(=O)C(=O)O)NC2=CC3=C(C=C2)C=C(C=C3)S(=O)(=O)O)O
InChI
InChI=1S/C20H17NO7S/c22-18-4-2-1-3-16(18)17(11-19(23)20(24)25)21-14-7-5-13-10-15(29(26,27)28)8-6-12(13)9-14/h1-10,17,21-22H,11H2,(H,24,25)(H,26,27,28)
InChIKey
QZVSUAVDCZRGSS-UHFFFAOYSA-N
Compound name
4-(2-hydroxyphenyl)-2-oxo-4-[(6-sulfonaphthalen-2-yl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.07257 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.07985 189.9
[M+Na]+ 438.06179 194.1
[M-H]- 414.06529 192.9
[M+NH4]+ 433.10639 198.0
[M+K]+ 454.03573 190.3
[M+H-H2O]+ 398.06983 182.4
[M+HCOO]- 460.07077 200.5
[M+CH3COO]- 474.08642 218.8
[M+Na-2H]- 436.04724 192.4
[M]+ 415.07202 191.9
[M]- 415.07312 191.9
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.