CID 131752721

Pandamarilactone 31

Structural Information

Molecular Formula

C₁₉H₂₅NO₄

SMILES

CC1=C/C(=C\CCCN2CCCC3=C2CC(C3=O)(C)OC)/OC1=O

InChI

InChI=1S/C19H25NO4/c1-13-11-14(24-18(13)22)7-4-5-9-20-10-6-8-15-16(20)12-19(2,23-3)17(15)21/h7,11H,4-6,8-10,12H2,1-3H3/b14-7+

InChIKey

DJRTYVRGVQFHJR-VGOFMYFVSA-N

Compound name

6-methoxy-6-methyl-1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]-2,3,4,7-tetrahydrocyclopenta[b]pyridin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 331.17834 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	332.185616	178.2
[M+Na]+	354.167558	185.9
[M-H]-	330.171064	184.9
[M+NH4]+	349.212163	196.4
[M+K]+	370.141498	182.7
[M+H-H2O]+	314.175600	172.5
[M+HCOO]-	376.176541	195.5
[M+CH3COO]-	390.192191	209.4
[M+Na-2H]-	352.153006	176.4
[M]+	331.17779142	180.6
[M]-	331.17888858	180.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.