PubChemLite - Lup-20(29)-en-3.beta.-ol, acetate (C32H52O2)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C

InChI

InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3

InChIKey

ODSSDTBFHAYYMD-UHFFFAOYSA-N

Compound name

(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-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	217.9
[M+Na]+	491.38595	221.4
[M-H]-	467.38945	220.6
[M+NH4]+	486.43055	241.0
[M+K]+	507.35989	214.3
[M+H-H2O]+	451.39399	209.6
[M+HCOO]-	513.39493	217.3
[M+CH3COO]-	527.41058	242.6
[M+Na-2H]-	489.37140	212.1
[M]+	468.39618	210.6
[M]-	468.39728	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.40401

217.9

[M+Na]+

491.38595

221.4

[M-H]-

467.38945

220.6

[M+NH4]+

486.43055

241.0

[M+K]+

507.35989

214.3

[M+H-H2O]+

451.39399

209.6

[M+HCOO]-

513.39493

217.3

[M+CH3COO]-

527.41058

242.6

[M+Na-2H]-

489.37140

212.1

[M]+

468.39618

210.6

[M]-

468.39728

210.6

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

Lup-20(29)-en-3.beta.-ol, acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe