12-ursene-3b,16b-diol (C30H50O2)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(CC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)O)C

InChI

InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h9,18-19,21-25,31-32H,10-17H2,1-8H3

InChIKey

VJFLMYRRJUWADI-UHFFFAOYSA-N

Compound name

4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-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]+	443.388346	210.6
[M+Na]+	465.370288	216.1
[M-H]-	441.373794	212.0
[M+NH4]+	460.414893	232.5
[M+K]+	481.344228	209.2
[M+H-H2O]+	425.378330	201.1
[M+HCOO]-	487.379271	208.6
[M+CH3COO]-	501.394921	215.7
[M+Na-2H]-	463.355736	208.8
[M]+	442.38052142	202.4
[M]-	442.38161858	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.388346

210.6

[M+Na]+

465.370288

216.1

[M-H]-

441.373794

212.0

[M+NH4]+

460.414893

232.5

[M+K]+

481.344228

209.2

[M+H-H2O]+

425.378330

201.1

[M+HCOO]-

487.379271

208.6

[M+CH3COO]-

501.394921

215.7

[M+Na-2H]-

463.355736

208.8

[M]+

442.38052142

202.4

[M]-

442.38161858

202.4

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

12-ursene-3b,16b-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe