CID 10425214

Clavepictine b

Structural Information

Molecular Formula
C20H35NO
SMILES
CCCCCC/C=C/C=C/[C@@H]1CCC[C@@H]2N1[C@H]([C@@H](CC2)O)C
InChI
InChI=1S/C20H35NO/c1-3-4-5-6-7-8-9-10-12-18-13-11-14-19-15-16-20(22)17(2)21(18)19/h8-10,12,17-20,22H,3-7,11,13-16H2,1-2H3/b9-8+,12-10+/t17-,18+,19-,20+/m0/s1
InChIKey
BWYKUGCLFVUKMC-PFAWIIGSSA-N
Compound name
(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

305.27185 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.27913 181.8
[M+Na]+ 328.26107 183.7
[M-H]- 304.26457 180.8
[M+NH4]+ 323.30567 196.0
[M+K]+ 344.23501 177.7
[M+H-H2O]+ 288.26911 174.0
[M+HCOO]- 350.27005 192.9
[M+CH3COO]- 364.28570 206.3
[M+Na-2H]- 326.24652 179.6
[M]+ 305.27130 176.7
[M]- 305.27240 176.7
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