CID 71448979

Vitamin k2 2,3-epoxide

Structural Information

Molecular Formula
C21H24O3
SMILES
CC(=CCC/C(=C/CC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)/C)C
InChI
InChI=1S/C21H24O3/c1-14(2)8-7-9-15(3)12-13-21-19(23)17-11-6-5-10-16(17)18(22)20(21,4)24-21/h5-6,8,10-12H,7,9,13H2,1-4H3/b15-12+
InChIKey
ZEACJJRPAPKYKW-NTCAYCPXSA-N
Compound name
1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

18
Patents

324.17255 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.179826 178.8
[M+Na]+ 347.161768 188.2
[M-H]- 323.165274 185.0
[M+NH4]+ 342.206373 193.1
[M+K]+ 363.135708 185.0
[M+H-H2O]+ 307.169810 173.3
[M+HCOO]- 369.170751 193.5
[M+CH3COO]- 383.186401 213.6
[M+Na-2H]- 345.147216 182.3
[M]+ 324.17200142 185.3
[M]- 324.17309858 185.3
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