CID 14133659

2-[octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam

Structural Information

Molecular Formula
C20H29NO3
SMILES
CC1CCC2C1C(=O)OC(C2C)N3C=C(C4CCC(C4C3=O)C)C
InChI
InChI=1S/C20H29NO3/c1-10-5-7-14-12(3)9-21(18(22)16(10)14)19-13(4)15-8-6-11(2)17(15)20(23)24-19/h9-11,13-17,19H,5-8H2,1-4H3
InChIKey
QTRZXLVUEGDULY-UHFFFAOYSA-N
Compound name
2-(4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridin-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

331.21475 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.222026 182.8
[M+Na]+ 354.203968 189.7
[M-H]- 330.207474 190.0
[M+NH4]+ 349.248573 200.4
[M+K]+ 370.177908 185.8
[M+H-H2O]+ 314.212010 177.3
[M+HCOO]- 376.212951 194.4
[M+CH3COO]- 390.228601 215.1
[M+Na-2H]- 352.189416 176.4
[M]+ 331.21420142 180.1
[M]- 331.21529858 180.1
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

No patent data available for this compound.