CID 49768276

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

Structural Information

Molecular Formula
C14H17NO6
SMILES
CC(C)OC(=O)C1=C(C=C(C=C1)NC(=O)CCC(=O)O)O
InChI
InChI=1S/C14H17NO6/c1-8(2)21-14(20)10-4-3-9(7-11(10)16)15-12(17)5-6-13(18)19/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKey
WFNXDUHUDSEEFB-UHFFFAOYSA-N
Compound name
4-(3-hydroxy-4-propan-2-yloxycarbonylanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.1056 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.11288 165.4
[M+Na]+ 318.09482 170.1
[M-H]- 294.09832 166.2
[M+NH4]+ 313.13942 178.7
[M+K]+ 334.06876 169.2
[M+H-H2O]+ 278.10286 158.7
[M+HCOO]- 340.10380 184.1
[M+CH3COO]- 354.11945 201.3
[M+Na-2H]- 316.08027 164.2
[M]+ 295.10505 167.2
[M]- 295.10615 167.2
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.