CID 163488489

(11r)-methyl carlactonoate

Structural Information

Molecular Formula
C20H26O5
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C\O[C@H]2C=C(C(=O)O2)C)/C(=O)OC
InChI
InChI=1S/C20H26O5/c1-13-7-6-10-20(3,4)16(13)9-8-15(19(22)23-5)12-24-17-11-14(2)18(21)25-17/h8-9,11-12,17H,6-7,10H2,1-5H3/b9-8+,15-12+/t17-/m1/s1
InChIKey
CKPATFHQOSFGEL-ULWPIZCHSA-N
Compound name
methyl (E,2E)-2-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

346.178 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.18528 180.7
[M+Na]+ 369.16722 186.8
[M-H]- 345.17072 187.7
[M+NH4]+ 364.21182 196.7
[M+K]+ 385.14116 185.0
[M+H-H2O]+ 329.17526 175.3
[M+HCOO]- 391.17620 198.4
[M+CH3COO]- 405.19185 212.3
[M+Na-2H]- 367.15267 178.1
[M]+ 346.17745 184.0
[M]- 346.17855 184.0
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