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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.18562 178.2
[M+Na]+ 354.16756 185.9
[M-H]- 330.17106 184.9
[M+NH4]+ 349.21216 196.4
[M+K]+ 370.14150 182.7
[M+H-H2O]+ 314.17560 172.5
[M+HCOO]- 376.17654 195.5
[M+CH3COO]- 390.19219 209.4
[M+Na-2H]- 352.15301 176.4
[M]+ 331.17779 180.6
[M]- 331.17889 180.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.