PubChemLite - Dihydroalstonine (C21H23N2O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2C[N+]3=CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45

InChI

InChI=1S/C21H23N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,8,11-12,15-16,19,22H,7,9-10H2,1-2H3/q+1/t12-,15-,16-,19-/m0/s1

InChIKey

PFIUINHQUIEFCH-DLLGKBFGSA-N

Compound name

methyl (1S,15S,16S,20S)-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,12,18-hexaene-19-carboxylate

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]+	352.17815	183.9
[M+Na]+	374.16009	191.2
[M-H]-	350.16359	187.5
[M+NH4]+	369.20469	197.5
[M+K]+	390.13403	180.6
[M+H-H2O]+	334.16813	177.3
[M+HCOO]-	396.16907	193.6
[M+CH3COO]-	410.18472	192.5
[M+Na-2H]-	372.14554	189.1
[M]+	351.17032	182.4
[M]-	351.17142	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.17815

183.9

[M+Na]+

374.16009

191.2

[M-H]-

350.16359

187.5

[M+NH4]+

369.20469

197.5

[M+K]+

390.13403

180.6

[M+H-H2O]+

334.16813

177.3

[M+HCOO]-

396.16907

193.6

[M+CH3COO]-

410.18472

192.5

[M+Na-2H]-

372.14554

189.1

[M]+

351.17032

182.4

[M]-

351.17142

182.4

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

Dihydroalstonine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe