PubChemLite - Thujyl 19-trachylobanoate (C30H46O2)

Structural Information

Molecular Formula

SMILES

CC(C)C12CCC(C1C2)(C)OC(=O)C3(CCCC4(C3CCC56C4CC7C(C5)C7(C6)C)C)C

InChI

InChI=1S/C30H46O2/c1-18(2)30-13-12-28(6,23(30)16-30)32-24(31)26(4)10-7-9-25(3)21(26)8-11-29-15-20-19(14-22(25)29)27(20,5)17-29/h18-23H,7-17H2,1-6H3

InChIKey

PLICBZQBAQRVRT-UHFFFAOYSA-N

Compound name

(2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl) 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	439.35708	197.6
[M+Na]+	461.33902	200.1
[M-H]-	437.34252	199.7
[M+NH4]+	456.38362	212.9
[M+K]+	477.31296	198.8
[M+H-H2O]+	421.34706	191.7
[M+HCOO]-	483.34800	189.9
[M+CH3COO]-	497.36365	200.7
[M+Na-2H]-	459.32447	194.9
[M]+	438.34925	201.9
[M]-	438.35035	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.35708

197.6

[M+Na]+

461.33902

200.1

[M-H]-

437.34252

199.7

[M+NH4]+

456.38362

212.9

[M+K]+

477.31296

198.8

[M+H-H2O]+

421.34706

191.7

[M+HCOO]-

483.34800

189.9

[M+CH3COO]-

497.36365

200.7

[M+Na-2H]-

459.32447

194.9

[M]+

438.34925

201.9

[M]-

438.35035

201.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Thujyl 19-trachylobanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe