PubChemLite - (+)-ganoderal a (C30H44O2)

Structural Information

Molecular Formula

SMILES

CC(CC/C=C(\C)/C=O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C

InChI

InChI=1S/C30H44O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,19,21-22,25H,8,10,12-13,15-18H2,1-7H3/b20-9+

InChIKey

RHNFCIPJKSUUES-AWQFTUOYSA-N

Compound name

(E)-2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)hept-2-enal

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]+	437.34142	209.6
[M+Na]+	459.32336	214.8
[M-H]-	435.32686	213.2
[M+NH4]+	454.36796	231.8
[M+K]+	475.29730	207.7
[M+H-H2O]+	419.33140	203.0
[M+HCOO]-	481.33234	216.5
[M+CH3COO]-	495.34799	235.8
[M+Na-2H]-	457.30881	206.1
[M]+	436.33359	207.4
[M]-	436.33469	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.34142

209.6

[M+Na]+

459.32336

214.8

[M-H]-

435.32686

213.2

[M+NH4]+

454.36796

231.8

[M+K]+

475.29730

207.7

[M+H-H2O]+

419.33140

203.0

[M+HCOO]-

481.33234

216.5

[M+CH3COO]-

495.34799

235.8

[M+Na-2H]-

457.30881

206.1

[M]+

436.33359

207.4

[M]-

436.33469

207.4

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

(+)-ganoderal a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe