PubChemLite - 4alpha-formyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol (C31H50O2)

Structural Information

Molecular Formula

SMILES

CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C=O)O)C)C

InChI

InChI=1S/C31H50O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h19-20,22-26,33H,3,8-18H2,1-2,4-7H3

InChIKey

FAQRUJCAUFLERP-UHFFFAOYSA-N

Compound name

6-hydroxy-7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carbaldehyde

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]+	455.38835	212.0
[M+Na]+	477.37029	215.4
[M-H]-	453.37379	215.5
[M+NH4]+	472.41489	229.1
[M+K]+	493.34423	211.5
[M+H-H2O]+	437.37833	207.7
[M+HCOO]-	499.37927	211.5
[M+CH3COO]-	513.39492	238.5
[M+Na-2H]-	475.35574	207.3
[M]+	454.38052	210.5
[M]-	454.38162	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.38835

212.0

[M+Na]+

477.37029

215.4

[M-H]-

453.37379

215.5

[M+NH4]+

472.41489

229.1

[M+K]+

493.34423

211.5

[M+H-H2O]+

437.37833

207.7

[M+HCOO]-

499.37927

211.5

[M+CH3COO]-

513.39492

238.5

[M+Na-2H]-

475.35574

207.3

[M]+

454.38052

210.5

[M]-

454.38162

210.5

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

4alpha-formyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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