CID 6482228

Chembl180313

Structural Information

Molecular Formula
C17H27NO5
SMILES
CCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)NCC(=O)OC
InChI
InChI=1S/C17H27NO5/c1-4-5-6-7-8-9-10-13-15(12(2)17(21)23-13)16(20)18-11-14(19)22-3/h13,15H,2,4-11H2,1,3H3,(H,18,20)/t13-,15+/m0/s1
InChIKey
JUAJBMRRDLRYEZ-DZGCQCFKSA-N
Compound name
methyl 2-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

325.18893 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.19621 180.0
[M+Na]+ 348.17815 184.1
[M-H]- 324.18165 183.1
[M+NH4]+ 343.22275 194.4
[M+K]+ 364.15209 182.8
[M+H-H2O]+ 308.18619 173.6
[M+HCOO]- 370.18713 199.6
[M+CH3COO]- 384.20278 212.2
[M+Na-2H]- 346.16360 177.1
[M]+ 325.18838 184.6
[M]- 325.18948 184.6
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