PubChemLite - Lupene triol (C30H50O3)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO

InChI

InChI=1S/C30H50O3/c1-18(2)19-10-15-30(17-31)24(33)16-29(7)20(25(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3

InChIKey

TWKNDDJHVQUEJF-UHFFFAOYSA-N

Compound name

3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-4,9-diol

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]+	459.38328	216.5
[M+Na]+	481.36522	220.8
[M-H]-	457.36872	216.1
[M+NH4]+	476.40982	238.6
[M+K]+	497.33916	212.8
[M+H-H2O]+	441.37326	210.3
[M+HCOO]-	503.37420	213.1
[M+CH3COO]-	517.38985	220.7
[M+Na-2H]-	479.35067	212.1
[M]+	458.37545	207.5
[M]-	458.37655	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.38328

216.5

[M+Na]+

481.36522

220.8

[M-H]-

457.36872

216.1

[M+NH4]+

476.40982

238.6

[M+K]+

497.33916

212.8

[M+H-H2O]+

441.37326

210.3

[M+HCOO]-

503.37420

213.1

[M+CH3COO]-

517.38985

220.7

[M+Na-2H]-

479.35067

212.1

[M]+

458.37545

207.5

[M]-

458.37655

207.5

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

Lupene triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe