CID 131752056

8b,17-epoxy-12e-labdene-15,16-dial

Structural Information

Molecular Formula
C20H30O3
SMILES
CC1(CCCC2(C1CCC3(C2C/C=C(\CC=O)/C=O)CO3)C)C
InChI
InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)16(18)7-11-20(14-23-20)17(19)6-5-15(13-22)8-12-21/h5,12-13,16-17H,4,6-11,14H2,1-3H3/b15-5+
InChIKey
ZAWCPGMKVKTLKI-PJQLUOCWSA-N
Compound name
(2E)-2-[2-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)ethylidene]butanedial
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

318.21948 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 179.5
[M+Na]+ 341.20870 186.0
[M-H]- 317.21220 185.9
[M+NH4]+ 336.25330 194.8
[M+K]+ 357.18264 185.0
[M+H-H2O]+ 301.21674 174.5
[M+HCOO]- 363.21768 190.9
[M+CH3COO]- 377.23333 209.9
[M+Na-2H]- 339.19415 182.6
[M]+ 318.21893 181.2
[M]- 318.22003 181.2
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.