CID 168007644

(11r)-19-oxocarlactone

Structural Information

Molecular Formula
C19H24O4
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C\O[C@H]2C=C(C(=O)O2)C)/C=O
InChI
InChI=1S/C19H24O4/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/h7-8,10-12,17H,5-6,9H2,1-4H3/b8-7+,15-12+/t17-/m1/s1
InChIKey
LFLCTJPNVBWOOI-TYVCBRTJSA-N
Compound name
(E,2E)-2-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.16745 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17473 173.3
[M+Na]+ 339.15667 180.2
[M-H]- 315.16017 180.4
[M+NH4]+ 334.20127 190.7
[M+K]+ 355.13061 177.4
[M+H-H2O]+ 299.16471 167.9
[M+HCOO]- 361.16565 192.2
[M+CH3COO]- 375.18130 206.9
[M+Na-2H]- 337.14212 172.2
[M]+ 316.16690 175.5
[M]- 316.16800 175.5
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

No patent data available for this compound.