CID 442950

5,6-dehydrolupanine

Structural Information

Molecular Formula
C15H22N2O
SMILES
C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4C3=CCCC4=O
InChI
InChI=1S/C15H22N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h5,11-13H,1-4,6-10H2/t11-,12+,13+/m1/s1
InChIKey
GSQQGCZVTAUICD-AGIUHOORSA-N
Compound name
(1R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-2-en-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

246.17322 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.180496 156.8
[M+Na]+ 269.162438 160.4
[M-H]- 245.165944 156.3
[M+NH4]+ 264.207043 174.2
[M+K]+ 285.136378 155.7
[M+H-H2O]+ 229.170480 147.4
[M+HCOO]- 291.171421 164.2
[M+CH3COO]- 305.187071 165.1
[M+Na-2H]- 267.147886 161.2
[M]+ 246.17267142 147.8
[M]- 246.17376858 147.8
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

patents stripe