CID 49768277

4-(3-hydroxy-4-isobutoxycarbonyl-anilino)-4-oxo-butanoic acid

Structural Information

Molecular Formula
C15H19NO6
SMILES
CC(C)COC(=O)C1=C(C=C(C=C1)NC(=O)CCC(=O)O)O
InChI
InChI=1S/C15H19NO6/c1-9(2)8-22-15(21)11-4-3-10(7-12(11)17)16-13(18)5-6-14(19)20/h3-4,7,9,17H,5-6,8H2,1-2H3,(H,16,18)(H,19,20)
InChIKey
QCQJFMWHOKZEKX-UHFFFAOYSA-N
Compound name
4-[3-hydroxy-4-(2-methylpropoxycarbonyl)anilino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.12125 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.12853 170.0
[M+Na]+ 332.11047 174.2
[M-H]- 308.11397 170.6
[M+NH4]+ 327.15507 182.7
[M+K]+ 348.08441 173.2
[M+H-H2O]+ 292.11851 163.1
[M+HCOO]- 354.11945 188.4
[M+CH3COO]- 368.13510 204.3
[M+Na-2H]- 330.09592 168.3
[M]+ 309.12070 172.1
[M]- 309.12180 172.1
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.