CID 52951810

Nop-1a

Structural Information

Molecular Formula
C22H26F2N2O2S
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

compound 2d structure
2
Annotation Hits

2
References

0
Patents

420.1683 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.17558 197.2
[M+Na]+ 443.15752 205.2
[M+NH4]+ 438.20212 205.0
[M+K]+ 459.13146 196.8
[M-H]- 419.16102 200.2
[M+Na-2H]- 441.14297 201.1
[M]+ 420.16775 199.4
[M]- 420.16885 199.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.