19-oxo-dihydroatisine (C22H33NO3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)CN(C2=O)CCO

InChI

InChI=1S/C22H33NO3/c1-14-15-4-8-21(18(14)25)9-5-16-20(2)6-3-7-22(16,17(21)12-15)13-23(10-11-24)19(20)26/h15-18,24-25H,1,3-13H2,2H3/t15-,16+,17+,18+,20+,21-,22-/m0/s1

InChIKey

JCSFZXCLHIAKAB-JRYMJUHKSA-N

Compound name

(1R,2S,4S,6R,7S,10S,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-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]+	360.253306	185.6
[M+Na]+	382.235248	187.2
[M-H]-	358.238754	180.4
[M+NH4]+	377.279853	206.4
[M+K]+	398.209188	180.5
[M+H-H2O]+	342.243290	174.4
[M+HCOO]-	404.244231	180.8
[M+CH3COO]-	418.259881	189.6
[M+Na-2H]-	380.220696	189.8
[M]+	359.24548142	178.9
[M]-	359.24657858	178.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.253306

185.6

[M+Na]+

382.235248

187.2

[M-H]-

358.238754

180.4

[M+NH4]+

377.279853

206.4

[M+K]+

398.209188

180.5

[M+H-H2O]+

342.243290

174.4

[M+HCOO]-

404.244231

180.8

[M+CH3COO]-

418.259881

189.6

[M+Na-2H]-

380.220696

189.8

[M]+

359.24548142

178.9

[M]-

359.24657858

178.9

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

19-oxo-dihydroatisine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe