CID 157009933

Kaurenoic acid thujanol ester

Structural Information

Molecular Formula
C30H46O2
SMILES
CC1=CCC(CC1)(C(C)C)OC(=O)[C@@]2(CCC[C@@]3([C@@H]2CC[C@]45[C@H]3CC[C@H](C4)C(=C)C5)C)C
InChI
InChI=1S/C30H46O2/c1-20(2)30(16-10-21(3)11-17-30)32-26(31)28(6)14-7-13-27(5)24(28)12-15-29-18-22(4)23(19-29)8-9-25(27)29/h10,20,23-25H,4,7-9,11-19H2,1-3,5-6H3/t23-,24+,25+,27-,28-,29-,30?/m1/s1
InChIKey
CMRBNBQSOJNLFB-AHPUQKNMSA-N
Compound name
(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.3498 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.35708 213.9
[M+Na]+ 461.33902 215.3
[M-H]- 437.34252 218.3
[M+NH4]+ 456.38362 235.0
[M+K]+ 477.31296 208.8
[M+H-H2O]+ 421.34706 204.6
[M+HCOO]- 483.34800 216.1
[M+CH3COO]- 497.36365 218.9
[M+Na-2H]- 459.32447 208.4
[M]+ 438.34925 205.3
[M]- 438.35035 205.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.