PubChemLite - Soyasapogenol m1 (C30H48O2)

Structural Information

Molecular Formula

SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C=C1)C)C)C)(C)CO)O)C)C

InChI

InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,14-15,21-24,31-32H,9-13,16-19H2,1-7H3

InChIKey

VNGUCOGHCJHFID-UHFFFAOYSA-N

Compound name

4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,12,12a,14,14a-dodecahydropicen-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]+	441.37270	210.3
[M+Na]+	463.35464	219.1
[M+NH4]+	458.39924	227.3
[M+K]+	479.32858	200.4
[M-H]-	439.35814	213.7
[M+Na-2H]-	461.34009	216.2
[M]+	440.36487	213.6
[M]-	440.36597	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.37270

210.3

[M+Na]+

463.35464

219.1

[M+NH4]+

458.39924

227.3

[M+K]+

479.32858

200.4

[M-H]-

439.35814

213.7

[M+Na-2H]-

461.34009

216.2

[M]+

440.36487

213.6

[M]-

440.36597

213.6

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

Soyasapogenol m1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe