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]+ 319.190376 175.8
[M+Na]+ 341.172318 181.9
[M-H]- 317.175824 181.5
[M+NH4]+ 336.216923 192.4
[M+K]+ 357.146258 178.9
[M+H-H2O]+ 301.180360 170.5
[M+HCOO]- 363.181301 193.0
[M+CH3COO]- 377.196951 205.2
[M+Na-2H]- 339.157766 174.1
[M]+ 318.18255142 176.8
[M]- 318.18364858 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.