CID 75124296

Spiclamine

Structural Information

Molecular Formula
C20H25ClN2O
SMILES
C1C[C@@H]2C[C@H]1[C@H]([C@@]23CCC(=N3)N4CCOCC4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C20H25ClN2O/c21-17-5-2-14(3-6-17)19-15-1-4-16(13-15)20(19)8-7-18(22-20)23-9-11-24-12-10-23/h2-3,5-6,15-16,19H,1,4,7-13H2/t15-,16+,19+,20+/m0/s1
InChIKey
KIYTZWUWLDEAMW-LNKGRISISA-N
Compound name
4-[(1'R,3'S,4'S,5R)-3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

344.16553 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.17281 185.7
[M+Na]+ 367.15475 192.0
[M-H]- 343.15825 194.1
[M+NH4]+ 362.19935 204.4
[M+K]+ 383.12869 186.4
[M+H-H2O]+ 327.16279 177.2
[M+HCOO]- 389.16373 194.6
[M+CH3COO]- 403.17938 195.0
[M+Na-2H]- 365.14020 181.1
[M]+ 344.16498 182.1
[M]- 344.16608 182.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.