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]+ 236.128126 153.9
[M+Na]+ 258.110068 161.2
[M-H]- 234.113574 159.7
[M+NH4]+ 253.154673 172.6
[M+K]+ 274.084008 159.2
[M+H-H2O]+ 218.118110 147.8
[M+HCOO]- 280.119051 174.7
[M+CH3COO]- 294.134701 189.4
[M+Na-2H]- 256.095516 153.4
[M]+ 235.12030142 154.2
[M]- 235.12139858 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.