PubChemLite - Calotropenol acetate (C32H52O2)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(C2C1=C)CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)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/h20,23-27H,2,10-19H2,1,3-9H3

InChIKey

OEKBQFGXHADTCO-UHFFFAOYSA-N

Compound name

(4,4,6a,6b,8a,11,14b-heptamethyl-12-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-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	215.0
[M+Na]+	491.38595	218.7
[M-H]-	467.38945	217.6
[M+NH4]+	486.43055	236.4
[M+K]+	507.35989	212.3
[M+H-H2O]+	451.39399	204.5
[M+HCOO]-	513.39493	213.1
[M+CH3COO]-	527.41058	219.6
[M+Na-2H]-	489.37140	211.4
[M]+	468.39618	206.5
[M]-	468.39728	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.40401

215.0

[M+Na]+

491.38595

218.7

[M-H]-

467.38945

217.6

[M+NH4]+

486.43055

236.4

[M+K]+

507.35989

212.3

[M+H-H2O]+

451.39399

204.5

[M+HCOO]-

513.39493

213.1

[M+CH3COO]-

527.41058

219.6

[M+Na-2H]-

489.37140

211.4

[M]+

468.39618

206.5

[M]-

468.39728

206.5

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

Calotropenol acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe