CID 50909797

1'-deoxyabscisic acid

Structural Information

Molecular Formula
C15H20O3
SMILES
CC1=CC(=O)CC(C1/C=C/C(=C\C(=O)O)/C)(C)C
InChI
InChI=1S/C15H20O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h5-8,13H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-
InChIKey
FCRACOPGPMPSHN-LXGGSRJLSA-N
Compound name
(2Z,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.14125 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 155.0
[M+Na]+ 271.13047 162.0
[M-H]- 247.13397 157.2
[M+NH4]+ 266.17507 174.2
[M+K]+ 287.10441 158.7
[M+H-H2O]+ 231.13851 150.9
[M+HCOO]- 293.13945 172.8
[M+CH3COO]- 307.15510 193.7
[M+Na-2H]- 269.11592 154.9
[M]+ 248.14070 154.1
[M]- 248.14180 154.1
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

No patent data available for this compound.