CID 442553

Tecomine

Structural Information

Molecular Formula
C11H17NO
SMILES
C[C@H]1CN(C[C@@H]2C1=CC(=O)[C@H]2C)C
InChI
InChI=1S/C11H17NO/c1-7-5-12(3)6-10-8(2)11(13)4-9(7)10/h4,7-8,10H,5-6H2,1-3H3/t7-,8-,10-/m0/s1
InChIKey
QGCAKXUASFKRJA-NRPADANISA-N
Compound name
(4R,7S,7aS)-2,4,7-trimethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

32
Patents

179.13101 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.138286 139.8
[M+Na]+ 202.120228 148.7
[M-H]- 178.123734 143.2
[M+NH4]+ 197.164833 162.3
[M+K]+ 218.094168 146.1
[M+H-H2O]+ 162.128270 134.5
[M+HCOO]- 224.129211 159.1
[M+CH3COO]- 238.144861 184.2
[M+Na-2H]- 200.105676 141.9
[M]+ 179.13046142 138.4
[M]- 179.13155858 138.4
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