CID 6444702

Abscissic acid ethyl ester

Structural Information

Molecular Formula
C17H24O4
SMILES
CCOC(=O)/C=C(/C)\C=C\C1(C(=CC(=O)CC1(C)C)C)O
InChI
InChI=1S/C17H24O4/c1-6-21-15(19)9-12(2)7-8-17(20)13(3)10-14(18)11-16(17,4)5/h7-10,20H,6,11H2,1-5H3/b8-7+,12-9-
InChIKey
XCGJMMCHEDXHTP-GHYOLMRSSA-N
Compound name
ethyl (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.16745 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17473 169.6
[M+Na]+ 315.15667 178.5
[M+NH4]+ 310.20127 177.2
[M+K]+ 331.13061 170.1
[M-H]- 291.16017 168.4
[M+Na-2H]- 313.14212 173.7
[M]+ 292.16690 170.4
[M]- 292.16800 170.4
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.