CID 131841448

(e)-caffeoylpyruvate

Structural Information

Molecular Formula
C12H10O6
SMILES
C1=CC(=C(C=C1/C=C/C(=O)/C=C(\C(=O)O)/O)O)O
InChI
InChI=1S/C12H10O6/c13-8(6-11(16)12(17)18)3-1-7-2-4-9(14)10(15)5-7/h1-6,14-16H,(H,17,18)/b3-1+,11-6+
InChIKey
IQCMUVAMSBTUJE-KFSGTSSPSA-N
Compound name
(2E,5E)-6-(3,4-dihydroxyphenyl)-2-hydroxy-4-oxohexa-2,5-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

250.04774 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.05502 152.1
[M+Na]+ 273.03696 158.3
[M-H]- 249.04046 150.4
[M+NH4]+ 268.08156 166.1
[M+K]+ 289.01090 154.8
[M+H-H2O]+ 233.04500 146.6
[M+HCOO]- 295.04594 168.6
[M+CH3COO]- 309.06159 183.8
[M+Na-2H]- 271.02241 151.7
[M]+ 250.04719 150.1
[M]- 250.04829 150.1
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

patents stripe