PubChemLite - 3b-acetoxy-12-oxo-28,13b-oleananolide (C32H48O5)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC(=O)C45C3(CCC6(C4CC(CC6)(C)C)C(=O)O5)C)C)C

InChI

InChI=1S/C32H48O5/c1-19(33)36-24-10-11-28(6)20(27(24,4)5)9-12-29(7)21(28)17-23(34)32-22-18-26(2,3)13-15-31(22,25(35)37-32)16-14-30(29,32)8/h20-22,24H,9-18H2,1-8H3

InChIKey

CWTOUABHZIFLIH-UHFFFAOYSA-N

Compound name

(4,5,9,9,13,20,20-heptamethyl-16,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-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]+	513.35744	212.1
[M+Na]+	535.33938	218.3
[M-H]-	511.34288	217.4
[M+NH4]+	530.38398	235.5
[M+K]+	551.31332	214.3
[M+H-H2O]+	495.34742	202.0
[M+HCOO]-	557.34836	210.2
[M+CH3COO]-	571.36401	218.0
[M+Na-2H]-	533.32483	211.8
[M]+	512.34961	209.3
[M]-	512.35071	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.35744

212.1

[M+Na]+

535.33938

218.3

[M-H]-

511.34288

217.4

[M+NH4]+

530.38398

235.5

[M+K]+

551.31332

214.3

[M+H-H2O]+

495.34742

202.0

[M+HCOO]-

557.34836

210.2

[M+CH3COO]-

571.36401

218.0

[M+Na-2H]-

533.32483

211.8

[M]+

512.34961

209.3

[M]-

512.35071

209.3

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

3b-acetoxy-12-oxo-28,13b-oleananolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe