CID 6482231

Chembl440559

Structural Information

Molecular Formula
C20H32N2O5
SMILES
CCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)NCCOC(=O)NCC=C
InChI
InChI=1S/C20H32N2O5/c1-4-6-7-8-9-10-11-16-17(15(3)19(24)27-16)18(23)21-13-14-26-20(25)22-12-5-2/h5,16-17H,2-4,6-14H2,1H3,(H,21,23)(H,22,25)/t16-,17+/m0/s1
InChIKey
JLIANEYLRPJFBJ-DLBZAZTESA-N
Compound name
2-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]ethyl N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

380.2311 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.23838 196.5
[M+Na]+ 403.22032 198.7
[M-H]- 379.22382 199.0
[M+NH4]+ 398.26492 208.2
[M+K]+ 419.19426 196.2
[M+H-H2O]+ 363.22836 189.0
[M+HCOO]- 425.22930 216.2
[M+CH3COO]- 439.24495 225.0
[M+Na-2H]- 401.20577 192.5
[M]+ 380.23055 200.5
[M]- 380.23165 200.5
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