PubChemLite - Nop-1a (C22H26F2N2O2S)

Structural Information

Molecular Formula

SMILES

CNC(=O)[C@@H](CC1=CC=CC=C1F)CN2CCC3(CC2)C4=C(CCO3)C=C(S4)F

InChI

InChI=1S/C22H26F2N2O2S/c1-25-21(27)17(12-15-4-2-3-5-18(15)23)14-26-9-7-22(8-10-26)20-16(6-11-28-22)13-19(24)29-20/h2-5,13,17H,6-12,14H2,1H3,(H,25,27)/t17-/m0/s1

InChIKey

MZBCQWLYUQJXKA-KRWDZBQOSA-N

Compound name

(2S)-2-[(2-fluorophenyl)methyl]-3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-N-methylpropanamide

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]+	421.17558	197.2
[M+Na]+	443.15752	201.6
[M-H]-	419.16102	201.9
[M+NH4]+	438.20212	209.6
[M+K]+	459.13146	196.9
[M+H-H2O]+	403.16556	187.3
[M+HCOO]-	465.16650	204.1
[M+CH3COO]-	479.18215	204.3
[M+Na-2H]-	441.14297	194.6
[M]+	420.16775	193.2
[M]-	420.16885	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.17558

197.2

[M+Na]+

443.15752

201.6

[M-H]-

419.16102

201.9

[M+NH4]+

438.20212

209.6

[M+K]+

459.13146

196.9

[M+H-H2O]+

403.16556

187.3

[M+HCOO]-

465.16650

204.1

[M+CH3COO]-

479.18215

204.3

[M+Na-2H]-

441.14297

194.6

[M]+

420.16775

193.2

[M]-

420.16885

193.2

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

Nop-1a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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