CID 6442165

Phomopsolide b

Structural Information

Molecular Formula
C15H20O6
SMILES
C/C=C(\C)/C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C/[C@@H]([C@H](C)O)O
InChI
InChI=1S/C15H20O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4-8,10-13,16-17H,1-3H3/b6-5+,9-4+/t10-,11-,12-,13-/m0/s1
InChIKey
JTHHOHSDOJJNFN-HIWLEQICSA-N
Compound name
[(2S,3S)-2-[(E,3S,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

296.12598 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.133256 167.8
[M+Na]+ 319.115198 171.7
[M-H]- 295.118704 168.5
[M+NH4]+ 314.159803 180.1
[M+K]+ 335.089138 171.0
[M+H-H2O]+ 279.123240 161.8
[M+HCOO]- 341.124181 181.7
[M+CH3COO]- 355.139831 198.6
[M+Na-2H]- 317.100646 165.1
[M]+ 296.12543142 167.9
[M]- 296.12652858 167.9
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