Soyasapogenol c (C30H48O2)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC(C=C2)(C)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/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1

InChIKey

VNGUCOGHCJHFID-FLZFTVBESA-N

Compound name

(3S,4S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-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]+	441.372696	210.1
[M+Na]+	463.354638	216.3
[M-H]-	439.358144	211.7
[M+NH4]+	458.399243	233.4
[M+K]+	479.328578	209.2
[M+H-H2O]+	423.362680	199.3
[M+HCOO]-	485.363621	209.7
[M+CH3COO]-	499.379271	215.5
[M+Na-2H]-	461.340086	211.0
[M]+	440.36487142	203.3
[M]-	440.36596858	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.372696

210.1

[M+Na]+

463.354638

216.3

[M-H]-

439.358144

211.7

[M+NH4]+

458.399243

233.4

[M+K]+

479.328578

209.2

[M+H-H2O]+

423.362680

199.3

[M+HCOO]-

485.363621

209.7

[M+CH3COO]-

499.379271

215.5

[M+Na-2H]-

461.340086

211.0

[M]+

440.36487142

203.3

[M]-

440.36596858

203.3

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

Soyasapogenol c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe