PubChemLite - Desoxy-wieland-gumlich aldehyde (C19H22N2O)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]([C@@H]3NC5=CC=CC=C45)C=O

InChI

InChI=1S/C19H22N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,11,13-14,17-18,20H,7-10H2,1H3/b12-2-/t13-,14+,17-,18-,19+/m0/s1

InChIKey

GOUXXPLYMIUQLE-MGOMBJFSSA-N

Compound name

(1S,9S,10R,11R,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde

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]+	295.18050	171.7
[M+Na]+	317.16244	178.4
[M-H]-	293.16594	172.4
[M+NH4]+	312.20704	193.6
[M+K]+	333.13638	170.7
[M+H-H2O]+	277.17048	163.7
[M+HCOO]-	339.17142	181.2
[M+CH3COO]-	353.18707	180.7
[M+Na-2H]-	315.14789	172.2
[M]+	294.17267	167.5
[M]-	294.17377	167.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

295.18050

171.7

[M+Na]+

317.16244

178.4

[M-H]-

293.16594

172.4

[M+NH4]+

312.20704

193.6

[M+K]+

333.13638

170.7

[M+H-H2O]+

277.17048

163.7

[M+HCOO]-

339.17142

181.2

[M+CH3COO]-

353.18707

180.7

[M+Na-2H]-

315.14789

172.2

[M]+

294.17267

167.5

[M]-

294.17377

167.5

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

Desoxy-wieland-gumlich aldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe