PubChemLite - 11-methoxy-12-oleanen-3-ol (C31H52O2)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CC(C4C3(CCC5C4(CCC(C5(C)C)O)C)C)OC)C2C1)C)C)C

InChI

InChI=1S/C31H52O2/c1-26(2)14-15-28(5)16-17-30(7)20(21(28)19-26)18-22(33-9)25-29(6)12-11-24(32)27(3,4)23(29)10-13-31(25,30)8/h18,21-25,32H,10-17,19H2,1-9H3

InChIKey

VKGXBRHZFJRMOC-UHFFFAOYSA-N

Compound name

14-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-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]+	457.40401	211.6
[M+Na]+	479.38595	217.5
[M-H]-	455.38945	214.1
[M+NH4]+	474.43055	235.0
[M+K]+	495.35989	211.2
[M+H-H2O]+	439.39399	200.7
[M+HCOO]-	501.39493	210.8
[M+CH3COO]-	515.41058	217.0
[M+Na-2H]-	477.37140	211.2
[M]+	456.39618	205.6
[M]-	456.39728	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.40401

211.6

[M+Na]+

479.38595

217.5

[M-H]-

455.38945

214.1

[M+NH4]+

474.43055

235.0

[M+K]+

495.35989

211.2

[M+H-H2O]+

439.39399

200.7

[M+HCOO]-

501.39493

210.8

[M+CH3COO]-

515.41058

217.0

[M+Na-2H]-

477.37140

211.2

[M]+

456.39618

205.6

[M]-

456.39728

205.6

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

11-methoxy-12-oleanen-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe