PubChemLite - Acetoxolone (C32H48O5)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C

InChI

InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1

InChIKey

FTQDJVZNPJRVPG-XWEVEMRCSA-N

Compound name

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

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	218.7
[M+Na]+	535.33938	223.8
[M-H]-	511.34288	220.4
[M+NH4]+	530.38398	239.2
[M+K]+	551.31332	219.7
[M+H-H2O]+	495.34742	209.8
[M+HCOO]-	557.34836	216.3
[M+CH3COO]-	571.36401	247.6
[M+Na-2H]-	533.32483	218.0
[M]+	512.34961	214.6
[M]-	512.35071	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.35744

218.7

[M+Na]+

535.33938

223.8

[M-H]-

511.34288

220.4

[M+NH4]+

530.38398

239.2

[M+K]+

551.31332

219.7

[M+H-H2O]+

495.34742

209.8

[M+HCOO]-

557.34836

216.3

[M+CH3COO]-

571.36401

247.6

[M+Na-2H]-

533.32483

218.0

[M]+

512.34961

214.6

[M]-

512.35071

214.6

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

Acetoxolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe