CID 49768275

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.1056 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.11288 165.4
[M+Na]+ 318.09482 170.4
[M-H]- 294.09832 166.1
[M+NH4]+ 313.13942 178.8
[M+K]+ 334.06876 168.9
[M+H-H2O]+ 278.10286 158.5
[M+HCOO]- 340.10380 185.2
[M+CH3COO]- 354.11945 200.3
[M+Na-2H]- 316.08027 165.5
[M]+ 295.10505 167.8
[M]- 295.10615 167.8
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.