Wieland-gumlich aldehyde (C19H22N2O2)

Structural Information

Molecular Formula

SMILES

C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=CC=CC=C56)O

InChI

InChI=1S/C19H22N2O2/c22-18-16-12-9-15-19(6-7-21(15)10-11(12)5-8-23-18)13-3-1-2-4-14(13)20-17(16)19/h1-5,12,15-18,20,22H,6-10H2/t12-,15-,16+,17-,18+,19+/m0/s1

InChIKey

UFUDXCDPABDFHK-SRCYXDNASA-N

Compound name

(4S,12S,13R,14R,19R,21S)-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-ol

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]+	311.175396	170.9
[M+Na]+	333.157338	177.2
[M-H]-	309.160844	173.4
[M+NH4]+	328.201943	190.2
[M+K]+	349.131278	171.5
[M+H-H2O]+	293.165380	164.0
[M+HCOO]-	355.166321	176.7
[M+CH3COO]-	369.181971	179.2
[M+Na-2H]-	331.142786	173.1
[M]+	310.16757142	165.2
[M]-	310.16866858	165.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.175396

170.9

[M+Na]+

333.157338

177.2

[M-H]-

309.160844

173.4

[M+NH4]+

328.201943

190.2

[M+K]+

349.131278

171.5

[M+H-H2O]+

293.165380

164.0

[M+HCOO]-

355.166321

176.7

[M+CH3COO]-

369.181971

179.2

[M+Na-2H]-

331.142786

173.1

[M]+

310.16757142

165.2

[M]-

310.16866858

165.2

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

Wieland-gumlich aldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe