2193-00-2 (C21H32O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)C

InChI

InChI=1S/C21H32O3/c1-12(22)15-4-5-16-14-10-18-21(24-18)11-13(23)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3/t13-,14-,15+,16-,17-,18-,19+,20+,21-/m0/s1

InChIKey

QLULPRPVLIPVFS-WVFTZONGSA-N

Compound name

1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethanone

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]+	333.242416	181.0
[M+Na]+	355.224358	187.5
[M-H]-	331.227864	186.3
[M+NH4]+	350.268963	198.7
[M+K]+	371.198298	184.6
[M+H-H2O]+	315.232400	175.9
[M+HCOO]-	377.233341	185.1
[M+CH3COO]-	391.248991	189.3
[M+Na-2H]-	353.209806	181.8
[M]+	332.23459142	179.1
[M]-	332.23568858	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.242416

181.0

[M+Na]+

355.224358

187.5

[M-H]-

331.227864

186.3

[M+NH4]+

350.268963

198.7

[M+K]+

371.198298

184.6

[M+H-H2O]+

315.232400

175.9

[M+HCOO]-

377.233341

185.1

[M+CH3COO]-

391.248991

189.3

[M+Na-2H]-

353.209806

181.8

[M]+

332.23459142

179.1

[M]-

332.23568858

179.1

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

2193-00-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe