PubChemLite - (6ar,6br,8as,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,13,14,14a-dodecahydropicene-3,10-dione (C30H46O2)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@]3(C(C1=CC(C(=O)C2)(C)C)CCC4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)C

InChI

InChI=1S/C30H46O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)18-24(25)32/h17,19,21-22H,9-16,18H2,1-8H3/t19?,21?,22?,27-,28-,29+,30+/m0/s1

InChIKey

RQDLTMJICUPVHL-AQZYDKCYSA-N

Compound name

(6aR,6bR,8aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,13,14,14a-dodecahydropicene-3,10-dione

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	203.1
[M+Na]+	461.33902	210.2
[M-H]-	437.34252	207.2
[M+NH4]+	456.38362	227.7
[M+K]+	477.31296	203.7
[M+H-H2O]+	421.34706	191.9
[M+HCOO]-	483.34800	204.5
[M+CH3COO]-	497.36365	209.7
[M+Na-2H]-	459.32447	203.6
[M]+	438.34925	197.0
[M]-	438.35035	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.35708

203.1

[M+Na]+

461.33902

210.2

[M-H]-

437.34252

207.2

[M+NH4]+

456.38362

227.7

[M+K]+

477.31296

203.7

[M+H-H2O]+

421.34706

191.9

[M+HCOO]-

483.34800

204.5

[M+CH3COO]-

497.36365

209.7

[M+Na-2H]-

459.32447

203.6

[M]+

438.34925

197.0

[M]-

438.35035

197.0

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

(6ar,6br,8as,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,13,14,14a-dodecahydropicene-3,10-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe