PubChemLite - Alpha-amyrin acetate (C32H52O2)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C

InChI

InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3

InChIKey

UDXDFWBZZQHDRO-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-picen-3-yl) acetate

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]+	469.40401	221.0
[M+Na]+	491.38595	229.5
[M+NH4]+	486.43055	236.8
[M+K]+	507.35989	212.0
[M-H]-	467.38945	224.7
[M+Na-2H]-	489.37140	224.6
[M]+	468.39618	224.1
[M]-	468.39728	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.40401

221.0

[M+Na]+

491.38595

229.5

[M+NH4]+

486.43055

236.8

[M+K]+

507.35989

212.0

[M-H]-

467.38945

224.7

[M+Na-2H]-

489.37140

224.6

[M]+

468.39618

224.1

[M]-

468.39728

224.1

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

Alpha-amyrin acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe