CID 131752060

Junicedral

Structural Information

Molecular Formula
C20H32O2
SMILES
CC(CCC1C(=C)CCC2C1(CCCC2(C)C=O)C)CC=O
InChI
InChI=1S/C20H32O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h13-15,17-18H,2,5-12H2,1,3-4H3
InChIKey
IGGYEFVJKTZVIB-UHFFFAOYSA-N
Compound name
1,4a-dimethyl-6-methylidene-5-(3-methyl-5-oxopentyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

304.24023 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.24751 174.5
[M+Na]+ 327.22945 178.8
[M-H]- 303.23295 177.2
[M+NH4]+ 322.27405 194.6
[M+K]+ 343.20339 174.8
[M+H-H2O]+ 287.23749 169.2
[M+HCOO]- 349.23843 187.8
[M+CH3COO]- 363.25408 208.8
[M+Na-2H]- 325.21490 174.5
[M]+ 304.23968 171.8
[M]- 304.24078 171.8
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

patents stripe