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

literature stripe

Patent stripe

patents stripe