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]+ 317.174726 173.3
[M+Na]+ 339.156668 180.2
[M-H]- 315.160174 180.4
[M+NH4]+ 334.201273 190.7
[M+K]+ 355.130608 177.4
[M+H-H2O]+ 299.164710 167.9
[M+HCOO]- 361.165651 192.2
[M+CH3COO]- 375.181301 206.9
[M+Na-2H]- 337.142116 172.2
[M]+ 316.16690142 175.5
[M]- 316.16799858 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.