CID 643697

Modiolide a

Structural Information

Molecular Formula
C10H14O4
SMILES
C[C@@H]1C[C@@H](/C=C/[C@H](/C=C\C(=O)O1)O)O
InChI
InChI=1S/C10H14O4/c1-7-6-9(12)3-2-8(11)4-5-10(13)14-7/h2-5,7-9,11-12H,6H2,1H3/b3-2+,5-4-/t7-,8-,9-/m1/s1
InChIKey
MKPZLFSGCUYQEY-JKPBTABPSA-N
Compound name
(2R,4S,5E,7R,8Z)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

7
Patents

198.0892 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.09648 138.9
[M+Na]+ 221.07842 146.4
[M-H]- 197.08192 138.4
[M+NH4]+ 216.12302 153.4
[M+K]+ 237.05236 146.3
[M+H-H2O]+ 181.08646 137.1
[M+HCOO]- 243.08740 157.1
[M+CH3COO]- 257.10305 174.7
[M+Na-2H]- 219.06387 142.6
[M]+ 198.08865 135.0
[M]- 198.08975 135.0
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