CID 3041752

Lehmannine

Structural Information

Molecular Formula
C15H22N2O
SMILES
C1C[C@H]2CN3[C@H](C=CCC3=O)[C@@H]4[C@H]2N(C1)CCC4
InChI
InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6,11-13,15H,2-5,7-10H2/t11-,12+,13+,15-/m0/s1
InChIKey
WUVYENIUARJBNM-JLNYLFASSA-N
Compound name
(1S,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-3-en-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

50
Patents

246.17322 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.180496 157.8
[M+Na]+ 269.162438 161.1
[M-H]- 245.165944 157.9
[M+NH4]+ 264.207043 174.9
[M+K]+ 285.136378 156.5
[M+H-H2O]+ 229.170480 148.2
[M+HCOO]- 291.171421 165.5
[M+CH3COO]- 305.187071 166.1
[M+Na-2H]- 267.147886 161.6
[M]+ 246.17267142 148.8
[M]- 246.17376858 148.8
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