CID 44542228

Jhsb3

Structural Information

Molecular Formula
C16H26O4
SMILES
C/C(=C\CC[C@]1([C@@H](O1)C(=O)OC)C)/CC[C@@H]2C(O2)(C)C
InChI
InChI=1S/C16H26O4/c1-11(8-9-12-15(2,3)19-12)7-6-10-16(4)13(20-16)14(17)18-5/h7,12-13H,6,8-10H2,1-5H3/b11-7+/t12-,13+,16+/m1/s1
InChIKey
PNZGAJXFVAMMGM-ISGOXSRDSA-N
Compound name
methyl (2R,3S)-3-[(E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-3-methyloxirane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

282.1831 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.19038 171.9
[M+Na]+ 305.17232 178.7
[M-H]- 281.17582 180.3
[M+NH4]+ 300.21692 178.6
[M+K]+ 321.14626 181.5
[M+H-H2O]+ 265.18036 167.9
[M+HCOO]- 327.18130 185.9
[M+CH3COO]- 341.19695 211.5
[M+Na-2H]- 303.15777 173.8
[M]+ 282.18255 183.3
[M]- 282.18365 183.3
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

patents stripe