CID 5280462

Vomifoliol

Structural Information

Molecular Formula
C13H20O3
SMILES
CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C
InChI
InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1
InChIKey
KPQMCAKZRXOZLB-KOIHBYQTSA-N
Compound name
(4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

19
References

470
Patents

224.14125 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.148526 148.5
[M+Na]+ 247.130468 156.3
[M-H]- 223.133974 149.8
[M+NH4]+ 242.175073 170.0
[M+K]+ 263.104408 153.7
[M+H-H2O]+ 207.138510 145.6
[M+HCOO]- 269.139451 165.9
[M+CH3COO]- 283.155101 186.4
[M+Na-2H]- 245.115916 151.4
[M]+ 224.14070142 147.5
[M]- 224.14179858 147.5
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