CID 6482229

Chembl179827

Structural Information

Molecular Formula
C16H25NO5
SMILES
CCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)NCC(=O)O
InChI
InChI=1S/C16H25NO5/c1-3-4-5-6-7-8-9-12-14(11(2)16(21)22-12)15(20)17-10-13(18)19/h12,14H,2-10H2,1H3,(H,17,20)(H,18,19)/t12-,14+/m0/s1
InChIKey
GARPFTWTDFVBPT-GXTWGEPZSA-N
Compound name
2-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

311.17328 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.18056 175.8
[M+Na]+ 334.16250 179.8
[M-H]- 310.16600 177.7
[M+NH4]+ 329.20710 190.0
[M+K]+ 350.13644 177.9
[M+H-H2O]+ 294.17054 169.7
[M+HCOO]- 356.17148 194.1
[M+CH3COO]- 370.18713 207.5
[M+Na-2H]- 332.14795 173.0
[M]+ 311.17273 178.2
[M]- 311.17383 178.2
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