CID 6482230

Chembl360585

Structural Information

Molecular Formula
C16H27NO4
SMILES
CCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)NCCO
InChI
InChI=1S/C16H27NO4/c1-3-4-5-6-7-8-9-13-14(12(2)16(20)21-13)15(19)17-10-11-18/h13-14,18H,2-11H2,1H3,(H,17,19)/t13-,14+/m0/s1
InChIKey
YHEXEEJTOJZAQJ-UONOGXRCSA-N
Compound name
(2S,3R)-N-(2-hydroxyethyl)-4-methylidene-2-octyl-5-oxooxolane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

297.194 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.201276 174.5
[M+Na]+ 320.183218 178.6
[M-H]- 296.186724 176.2
[M+NH4]+ 315.227823 189.5
[M+K]+ 336.157158 176.1
[M+H-H2O]+ 280.191260 168.3
[M+HCOO]- 342.192201 193.4
[M+CH3COO]- 356.207851 205.2
[M+Na-2H]- 318.168666 172.6
[M]+ 297.19345142 176.7
[M]- 297.19454858 176.7
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

patents stripe