CID 185761

(-)-albine

Structural Information

Molecular Formula
C14H20N2O
SMILES
C=CC[C@@H]1[C@H]2C[C@@H](CN1)CN3[C@@H]2CC(=O)C=C3
InChI
InChI=1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/t10-,12+,13+,14+/m0/s1
InChIKey
QJVOZXGJOGJKPT-IGHBBLSQSA-N
Compound name
(1R,2R,9S,12R)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

221
Patents

232.15756 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.164836 155.3
[M+Na]+ 255.146778 160.3
[M-H]- 231.150284 153.4
[M+NH4]+ 250.191383 172.3
[M+K]+ 271.120718 154.9
[M+H-H2O]+ 215.154820 147.5
[M+HCOO]- 277.155761 165.2
[M+CH3COO]- 291.171411 164.2
[M+Na-2H]- 253.132226 159.3
[M]+ 232.15701142 148.0
[M]- 232.15810858 148.0
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