CID 168007568

(11r)-19-hydroxycarlactone

Structural Information

Molecular Formula
C19H26O4
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C\O[C@H]2C=C(C(=O)O2)C)/CO
InChI
InChI=1S/C19H26O4/c1-13-6-5-9-19(3,4)16(13)8-7-15(11-20)12-22-17-10-14(2)18(21)23-17/h7-8,10,12,17,20H,5-6,9,11H2,1-4H3/b8-7+,15-12+/t17-/m1/s1
InChIKey
QPLXYEHYTUWHNG-TYVCBRTJSA-N
Compound name
(2R)-2-[(1E,3E)-2-(hydroxymethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-4-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.1831 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.19038 175.8
[M+Na]+ 341.17232 181.9
[M-H]- 317.17582 181.5
[M+NH4]+ 336.21692 192.4
[M+K]+ 357.14626 178.9
[M+H-H2O]+ 301.18036 170.5
[M+HCOO]- 363.18130 193.0
[M+CH3COO]- 377.19695 205.2
[M+Na-2H]- 339.15777 174.1
[M]+ 318.18255 176.8
[M]- 318.18365 176.8
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.