CID 16681728

P-hpea-eda

Structural Information

Molecular Formula
C17H20O5
SMILES
C/C=C(/C=O)\C(CC=O)CC(=O)OCCC1=CC=C(C=C1)O
InChI
InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2-
InChIKey
VPOVFCBNUOUZGG-VVHNFQOZSA-N
Compound name
2-(4-hydroxyphenyl)ethyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

137
References

1461
Patents

304.13107 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13835 171.9
[M+Na]+ 327.12029 180.8
[M+NH4]+ 322.16489 176.0
[M+K]+ 343.09423 176.1
[M-H]- 303.12379 170.2
[M+Na-2H]- 325.10574 173.9
[M]+ 304.13052 172.2
[M]- 304.13162 172.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe