CID 66559276

Carlactone

Structural Information

Molecular Formula
C19H26O3
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C\OC2C=C(C(=O)O2)C)/C
InChI
InChI=1S/C19H26O3/c1-13(12-21-17-11-15(3)18(20)22-17)8-9-16-14(2)7-6-10-19(16,4)5/h8-9,11-12,17H,6-7,10H2,1-5H3/b9-8+,13-12-
InChIKey
OTIYLZVFQIMLQH-FRGMPSNRSA-N
Compound name
4-methyl-2-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

70
Patents

302.1882 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.19548 171.8
[M+Na]+ 325.17742 178.5
[M-H]- 301.18092 178.9
[M+NH4]+ 320.22202 189.9
[M+K]+ 341.15136 175.8
[M+H-H2O]+ 285.18546 166.4
[M+HCOO]- 347.18640 190.3
[M+CH3COO]- 361.20205 205.5
[M+Na-2H]- 323.16287 170.4
[M]+ 302.18765 173.1
[M]- 302.18875 173.1
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