CID 49768279

4-[3-hydroxy-4-(3-methylphenoxy)carbonyl-anilino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C18H17NO6
SMILES
CC1=CC(=CC=C1)OC(=O)C2=C(C=C(C=C2)NC(=O)CCC(=O)O)O
InChI
InChI=1S/C18H17NO6/c1-11-3-2-4-13(9-11)25-18(24)14-6-5-12(10-15(14)20)19-16(21)7-8-17(22)23/h2-6,9-10,20H,7-8H2,1H3,(H,19,21)(H,22,23)
InChIKey
OFPDGKNURDPMRZ-UHFFFAOYSA-N
Compound name
4-[3-hydroxy-4-(3-methylphenoxy)carbonylanilino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1056 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.11288 177.3
[M+Na]+ 366.09482 182.4
[M-H]- 342.09832 181.4
[M+NH4]+ 361.13942 188.4
[M+K]+ 382.06876 179.9
[M+H-H2O]+ 326.10286 169.1
[M+HCOO]- 388.10380 197.0
[M+CH3COO]- 402.11945 209.7
[M+Na-2H]- 364.08027 177.3
[M]+ 343.10505 178.9
[M]- 343.10615 178.9
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.