PubChemLite - Oleanderolide 3-acetate (C32H50O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H50O5/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/h20-24,34H,9-18H2,1-8H3

InChIKey

SFSFDBPTPLSWRM-UHFFFAOYSA-N

Compound name

(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-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]+	515.37312	215.5
[M+Na]+	537.35506	221.3
[M-H]-	513.35856	219.6
[M+NH4]+	532.39966	238.4
[M+K]+	553.32900	217.0
[M+H-H2O]+	497.36310	205.9
[M+HCOO]-	559.36404	211.9
[M+CH3COO]-	573.37969	220.7
[M+Na-2H]-	535.34051	214.8
[M]+	514.36529	211.9
[M]-	514.36639	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.37312

215.5

[M+Na]+

537.35506

221.3

[M-H]-

513.35856

219.6

[M+NH4]+

532.39966

238.4

[M+K]+

553.32900

217.0

[M+H-H2O]+

497.36310

205.9

[M+HCOO]-

559.36404

211.9

[M+CH3COO]-

573.37969

220.7

[M+Na-2H]-

535.34051

214.8

[M]+

514.36529

211.9

[M]-

514.36639

211.9

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

Oleanderolide 3-acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe