CID 101282733

Marmelolactone b

Structural Information

Molecular Formula
C10H14O2
SMILES
C[C@@H]1C[C@@H](OC1=O)/C=C/C(=C)C
InChI
InChI=1S/C10H14O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-5,8-9H,1,6H2,2-3H3/b5-4+/t8-,9+/m1/s1
InChIKey
VOJBXZDIFIJUKD-VJIGKBMESA-N
Compound name
(3R,5R)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

166.09938 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.106656 136.2
[M+Na]+ 189.088598 143.7
[M-H]- 165.092104 140.3
[M+NH4]+ 184.133203 157.6
[M+K]+ 205.062538 142.7
[M+H-H2O]+ 149.096640 131.8
[M+HCOO]- 211.097581 157.3
[M+CH3COO]- 225.113231 179.0
[M+Na-2H]- 187.074046 138.2
[M]+ 166.09883142 135.7
[M]- 166.09992858 135.7
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