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]+ 332.22203 182.8
[M+Na]+ 354.20397 189.7
[M-H]- 330.20747 190.0
[M+NH4]+ 349.24857 200.4
[M+K]+ 370.17791 185.8
[M+H-H2O]+ 314.21201 177.3
[M+HCOO]- 376.21295 194.4
[M+CH3COO]- 390.22860 215.1
[M+Na-2H]- 352.18942 176.4
[M]+ 331.21420 180.1
[M]- 331.21530 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.