PubChemLite - Samandarone (C19H29NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)C2)CC[C@H]4[C@@]3([C@@H]5CN[C@H](C4)O5)C

InChI

InChI=1S/C19H29NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11,13-17,20H,3-10H2,1-2H3/t11-,13-,14+,15+,16+,17+,18-,19+/m1/s1

InChIKey

XWTQFFNBWQHSFL-ZZOJTZHCSA-N

Compound name

(1R,2S,3S,6R,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-one

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]+	304.22710	178.1
[M+Na]+	326.20904	185.5
[M+NH4]+	321.25364	190.8
[M+K]+	342.18298	178.6
[M-H]-	302.21254	180.1
[M+Na-2H]-	324.19449	175.9
[M]+	303.21927	179.7
[M]-	303.22037	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

304.22710

178.1

[M+Na]+

326.20904

185.5

[M+NH4]+

321.25364

190.8

[M+K]+

342.18298

178.6

[M-H]-

302.21254

180.1

[M+Na-2H]-

324.19449

175.9

[M]+

303.21927

179.7

[M]-

303.22037

179.7

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

Samandarone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe