CID 6482227

Chembl435335

Structural Information

Molecular Formula
C20H31NO5
SMILES
CCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)NC/C=C/CC(=O)OC
InChI
InChI=1S/C20H31NO5/c1-4-5-6-7-8-9-12-16-18(15(2)20(24)26-16)19(23)21-14-11-10-13-17(22)25-3/h10-11,16,18H,2,4-9,12-14H2,1,3H3,(H,21,23)/b11-10+/t16-,18+/m0/s1
InChIKey
PEDKAIJETWFXFD-KTGWGUMDSA-N
Compound name
methyl (E)-5-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]pent-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.2202 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.22748 192.4
[M+Na]+ 388.20942 195.6
[M-H]- 364.21292 195.0
[M+NH4]+ 383.25402 205.2
[M+K]+ 404.18336 193.0
[M+H-H2O]+ 348.21746 185.6
[M+HCOO]- 410.21840 211.2
[M+CH3COO]- 424.23405 219.7
[M+Na-2H]- 386.19487 188.0
[M]+ 365.21965 197.3
[M]- 365.22075 197.3
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.