PubChemLite - Beta-amyrenonol (C30H48O2)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C

InChI

InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29+,30+/m0/s1

InChIKey

UKAIYBGRLWQHDQ-KWRVYEIKSA-N

Compound name

(4aR,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one

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	210.1
[M+Na]+	463.35464	218.7
[M+NH4]+	458.39924	227.1
[M+K]+	479.32858	200.2
[M-H]-	439.35814	213.5
[M+Na-2H]-	461.34009	215.5
[M]+	440.36487	213.4
[M]-	440.36597	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.37270

210.1

[M+Na]+

463.35464

218.7

[M+NH4]+

458.39924

227.1

[M+K]+

479.32858

200.2

[M-H]-

439.35814

213.5

[M+Na-2H]-

461.34009

215.5

[M]+

440.36487

213.4

[M]-

440.36597

213.4

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

Beta-amyrenonol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe