CID 100951965

Pandamarilactam 3x

Structural Information

Molecular Formula
C13H17NO3
SMILES
CC1=C/C(=C\CCCN2CCCC2=O)/OC1=O
InChI
InChI=1S/C13H17NO3/c1-10-9-11(17-13(10)16)5-2-3-7-14-8-4-6-12(14)15/h5,9H,2-4,6-8H2,1H3/b11-5+
InChIKey
AEEIFNXEUWFZED-VZUCSPMQSA-N
Compound name
1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.12085 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12813 153.9
[M+Na]+ 258.11007 161.2
[M-H]- 234.11357 159.7
[M+NH4]+ 253.15467 172.6
[M+K]+ 274.08401 159.2
[M+H-H2O]+ 218.11811 147.8
[M+HCOO]- 280.11905 174.7
[M+CH3COO]- 294.13470 189.4
[M+Na-2H]- 256.09552 153.4
[M]+ 235.12030 154.2
[M]- 235.12140 154.2
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.