CID 9904510

8(17),12-labdadiene-15,16-dial

Structural Information

Molecular Formula
C20H30O2
SMILES
CC1(CCCC2(C1CCC(=C)C2C/C=C(\CC=O)/C=O)C)C
InChI
InChI=1S/C20H30O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7,13-14,17-18H,1,5-6,8-12H2,2-4H3/b16-7+
InChIKey
TZCSIFOYBLPUIF-FRKPEAEDSA-N
Compound name
(2E)-2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]butanedial
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

14
Patents

302.22458 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 177.4
[M+Na]+ 325.21380 186.6
[M+NH4]+ 320.25840 187.3
[M+K]+ 341.18774 175.3
[M-H]- 301.21730 178.5
[M+Na-2H]- 323.19925 181.1
[M]+ 302.22403 179.1
[M]- 302.22513 179.1
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