N-nitrosotomatidine (C27H44N2O3)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)N(C1)N=O

InChI

InChI=1S/C27H44N2O3/c1-16-7-12-27(29(15-16)28-31)17(2)24-23(32-27)14-22-20-6-5-18-13-19(30)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,30H,5-15H2,1-4H3

InChIKey

SGPLNSURQYXVNX-UHFFFAOYSA-N

Compound name

5',7,9,13-tetramethyl-1'-nitrosospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-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]+	445.342476	209.9
[M+Na]+	467.324418	213.3
[M-H]-	443.327924	214.7
[M+NH4]+	462.369023	229.3
[M+K]+	483.298358	207.3
[M+H-H2O]+	427.332460	201.1
[M+HCOO]-	489.333401	211.1
[M+CH3COO]-	503.349051	215.3
[M+Na-2H]-	465.309866	204.5
[M]+	444.33465142	200.8
[M]-	444.33574858	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.342476

209.9

[M+Na]+

467.324418

213.3

[M-H]-

443.327924

214.7

[M+NH4]+

462.369023

229.3

[M+K]+

483.298358

207.3

[M+H-H2O]+

427.332460

201.1

[M+HCOO]-

489.333401

211.1

[M+CH3COO]-

503.349051

215.3

[M+Na-2H]-

465.309866

204.5

[M]+

444.33465142

200.8

[M]-

444.33574858

200.8

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

N-nitrosotomatidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe