CID 131752623

Methyl dihydrophaseate

Structural Information

Molecular Formula
C16H24O5
SMILES
C/C(=C\C(=O)OC)/C=C/C1(C2(CC(CC1(OC2)C)O)C)O
InChI
InChI=1S/C16H24O5/c1-11(7-13(18)20-4)5-6-16(19)14(2)8-12(17)9-15(16,3)21-10-14/h5-7,12,17,19H,8-10H2,1-4H3/b6-5+,11-7+
InChIKey
QNMHUZMKLBWTQM-LCAICKDSSA-N
Compound name
methyl (2E,4E)-5-(3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.16238 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.16966 168.0
[M+Na]+ 319.15160 174.5
[M-H]- 295.15510 168.3
[M+NH4]+ 314.19620 190.1
[M+K]+ 335.12554 172.5
[M+H-H2O]+ 279.15964 166.2
[M+HCOO]- 341.16058 180.2
[M+CH3COO]- 355.17623 196.8
[M+Na-2H]- 317.13705 171.5
[M]+ 296.16183 169.0
[M]- 296.16293 169.0
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