PubChemLite - Isostrychnine(1+) (C21H22N2O2)

Structural Information

Molecular Formula

SMILES

C1CN2C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5C3=CCC(=O)N5C6=CC=CC=C46

InChI

InChI=1S/C21H22N2O2/c24-10-7-13-12-22-9-8-21-16-3-1-2-4-17(16)23-19(25)6-5-14(20(21)23)15(13)11-18(21)22/h1-5,7,15,18,20,24H,6,8-12H2/b13-7-/t15-,18-,20-,21+/m0/s1

InChIKey

PNYOGGAOQVIZDM-JQNVFVSUSA-N

Compound name

(1R,13S,14E,19S,21S)-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-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]+	335.17540	177.7
[M+Na]+	357.15734	183.9
[M-H]-	333.16084	178.5
[M+NH4]+	352.20194	198.6
[M+K]+	373.13128	176.0
[M+H-H2O]+	317.16538	168.8
[M+HCOO]-	379.16632	184.6
[M+CH3COO]-	393.18197	185.7
[M+Na-2H]-	355.14279	178.4
[M]+	334.16757	174.8
[M]-	334.16867	174.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.17540

177.7

[M+Na]+

357.15734

183.9

[M-H]-

333.16084

178.5

[M+NH4]+

352.20194

198.6

[M+K]+

373.13128

176.0

[M+H-H2O]+

317.16538

168.8

[M+HCOO]-

379.16632

184.6

[M+CH3COO]-

393.18197

185.7

[M+Na-2H]-

355.14279

178.4

[M]+

334.16757

174.8

[M]-

334.16867

174.8

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

Isostrychnine(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe