PubChemLite - Urs-13(18)-en-3beta-yl acetate (C32H52O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C2[C@H]1C)CCC4[C@]3(CCC5[C@@]4(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/h20-21,24-26H,10-19H2,1-9H3/t20-,21+,24?,25?,26?,29-,30+,31-,32-/m1/s1

InChIKey

IKRLOJLDFINHCU-QBXPSLMRSA-N

Compound name

[(6aR,6bS,8aR,11R,12S,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-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	215.6
[M+Na]+	491.38595	219.9
[M-H]-	467.38945	218.7
[M+NH4]+	486.43055	237.1
[M+K]+	507.35989	214.0
[M+H-H2O]+	451.39399	204.7
[M+HCOO]-	513.39493	215.0
[M+CH3COO]-	527.41058	220.6
[M+Na-2H]-	489.37140	212.8
[M]+	468.39618	209.2
[M]-	468.39728	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.40401

215.6

[M+Na]+

491.38595

219.9

[M-H]-

467.38945

218.7

[M+NH4]+

486.43055

237.1

[M+K]+

507.35989

214.0

[M+H-H2O]+

451.39399

204.7

[M+HCOO]-

513.39493

215.0

[M+CH3COO]-

527.41058

220.6

[M+Na-2H]-

489.37140

212.8

[M]+

468.39618

209.2

[M]-

468.39728

209.2

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

Urs-13(18)-en-3beta-yl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe