PubChemLite - Alpha,gamma-onoceradienedione (C30H46O2)

Structural Information

Molecular Formula

SMILES

CC1=CCC2C(C(=O)CCC2(C1CCC3C(=C)CCC4C3(CCC(=O)C4(C)C)C)C)(C)C

InChI

InChI=1S/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-24H,1,9,11-18H2,2-8H3

InChIKey

AVJMTAKTBATOTJ-UHFFFAOYSA-N

Compound name

5-[2-(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)ethyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one

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	204.0
[M+Na]+	461.33902	209.5
[M-H]-	437.34252	209.9
[M+NH4]+	456.38362	223.7
[M+K]+	477.31296	203.4
[M+H-H2O]+	421.34706	195.8
[M+HCOO]-	483.34800	209.6
[M+CH3COO]-	497.36365	238.3
[M+Na-2H]-	459.32447	200.6
[M]+	438.34925	198.3
[M]-	438.35035	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.35708

204.0

[M+Na]+

461.33902

209.5

[M-H]-

437.34252

209.9

[M+NH4]+

456.38362

223.7

[M+K]+

477.31296

203.4

[M+H-H2O]+

421.34706

195.8

[M+HCOO]-

483.34800

209.6

[M+CH3COO]-

497.36365

238.3

[M+Na-2H]-

459.32447

200.6

[M]+

438.34925

198.3

[M]-

438.35035

198.3

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

Alpha,gamma-onoceradienedione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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