PubChemLite - 3alpha-12-ursene-3,24-diol (C30H50O2)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1C)C)C

InChI

InChI=1S/C30H50O2/c1-19-10-13-26(3)16-17-29(6)21(25(26)20(19)2)8-9-23-27(4)14-12-24(32)28(5,18-31)22(27)11-15-30(23,29)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3

InChIKey

OWRQLFZZRDBJKV-UHFFFAOYSA-N

Compound name

4-(hydroxymethyl)-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

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]+	443.38835	214.0
[M+Na]+	465.37029	222.3
[M+NH4]+	460.41489	229.9
[M+K]+	481.34423	205.0
[M-H]-	441.37379	217.3
[M+Na-2H]-	463.35574	217.5
[M]+	442.38052	217.0
[M]-	442.38162	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.38835

214.0

[M+Na]+

465.37029

222.3

[M+NH4]+

460.41489

229.9

[M+K]+

481.34423

205.0

[M-H]-

441.37379

217.3

[M+Na-2H]-

463.35574

217.5

[M]+

442.38052

217.0

[M]-

442.38162

217.0

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

3alpha-12-ursene-3,24-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe