CID 171119453

Canangalia i

Structural Information

Molecular Formula
C13H20O5
SMILES
C/C(=C\C(=O)OC)/CC[C@H](C1(CCC(=O)O1)C)O
InChI
InChI=1S/C13H20O5/c1-9(8-12(16)17-3)4-5-10(14)13(2)7-6-11(15)18-13/h8,10,14H,4-7H2,1-3H3/b9-8+/t10-,13?/m1/s1
InChIKey
MQELFNUJNNKYBA-GEUBPHTKSA-N
Compound name
methyl (E,6R)-6-hydroxy-3-methyl-6-(2-methyl-5-oxooxolan-2-yl)hex-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.13107 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.13835 159.1
[M+Na]+ 279.12029 164.1
[M-H]- 255.12379 161.3
[M+NH4]+ 274.16489 177.6
[M+K]+ 295.09423 164.3
[M+H-H2O]+ 239.12833 155.0
[M+HCOO]- 301.12927 176.4
[M+CH3COO]- 315.14492 191.3
[M+Na-2H]- 277.10574 159.0
[M]+ 256.13052 160.9
[M]- 256.13162 160.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.