PubChemLite - Waltherione c (C22H21NO3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C(N1)C=CC3=C2[C@@H]4CCC[C@]3(O4)C5=CC=CC=C5)OC

InChI

InChI=1S/C22H21NO3/c1-13-21(25-2)20(24)19-16(23-13)11-10-15-18(19)17-9-6-12-22(15,26-17)14-7-4-3-5-8-14/h3-5,7-8,10-11,17H,6,9,12H2,1-2H3,(H,23,24)/t17-,22-/m0/s1

InChIKey

PKYCMYNWURXMPV-JTSKRJEESA-N

Compound name

(1S,12S)-5-methoxy-6-methyl-12-phenyl-16-oxa-7-azatetracyclo[10.3.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-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]+	348.15941	181.5
[M+Na]+	370.14135	191.0
[M-H]-	346.14485	187.8
[M+NH4]+	365.18595	198.8
[M+K]+	386.11529	185.3
[M+H-H2O]+	330.14939	172.6
[M+HCOO]-	392.15033	195.2
[M+CH3COO]-	406.16598	191.9
[M+Na-2H]-	368.12680	186.4
[M]+	347.15158	182.8
[M]-	347.15268	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

348.15941

181.5

[M+Na]+

370.14135

191.0

[M-H]-

346.14485

187.8

[M+NH4]+

365.18595

198.8

[M+K]+

386.11529

185.3

[M+H-H2O]+

330.14939

172.6

[M+HCOO]-

392.15033

195.2

[M+CH3COO]-

406.16598

191.9

[M+Na-2H]-

368.12680

186.4

[M]+

347.15158

182.8

[M]-

347.15268

182.8

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

Waltherione c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe