CID 13629011

4'-dihydroabscisic acid

Structural Information

Molecular Formula
C15H22O4
SMILES
CC1=CC(CC(C1(/C=C/C(=C/C(=O)O)/C)O)(C)C)O
InChI
InChI=1S/C15H22O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,12,16,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+
InChIKey
MWGXQVSTMXPXIW-WEYXYWBQSA-N
Compound name
(2E,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

266.1518 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.15908 160.0
[M+Na]+ 289.14102 166.6
[M-H]- 265.14452 159.6
[M+NH4]+ 284.18562 179.0
[M+K]+ 305.11496 163.2
[M+H-H2O]+ 249.14906 157.3
[M+HCOO]- 311.15000 174.6
[M+CH3COO]- 325.16565 191.7
[M+Na-2H]- 287.12647 160.3
[M]+ 266.15125 158.0
[M]- 266.15235 158.0
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.