PubChemLite - Picrinine (C20H22N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)C(=O)OC

InChI

InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17-,19-,20-/m0/s1

InChIKey

BDXYPHKGNUGUFG-VETGLWQVSA-N

Compound name

methyl (1R,9R,11S,14E,15R,17S,19R)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-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]+	339.17034	176.6
[M+Na]+	361.15228	183.6
[M-H]-	337.15578	178.3
[M+NH4]+	356.19688	199.8
[M+K]+	377.12622	178.1
[M+H-H2O]+	321.16032	169.8
[M+HCOO]-	383.16126	183.6
[M+CH3COO]-	397.17691	185.5
[M+Na-2H]-	359.13773	176.4
[M]+	338.16251	177.1
[M]-	338.16361	177.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.17034

176.6

[M+Na]+

361.15228

183.6

[M-H]-

337.15578

178.3

[M+NH4]+

356.19688

199.8

[M+K]+

377.12622

178.1

[M+H-H2O]+

321.16032

169.8

[M+HCOO]-

383.16126

183.6

[M+CH3COO]-

397.17691

185.5

[M+Na-2H]-

359.13773

176.4

[M]+

338.16251

177.1

[M]-

338.16361

177.1

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

Picrinine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe