CID 11111729

25552-06-1

Structural Information

Molecular Formula
C21H18O7
SMILES
CO[C@@H]1C=C(C(=O)[C@H](O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H18O7/c1-25-18-12-16(28-21(24)15-10-6-3-7-11-15)19(22)17(27-18)13-26-20(23)14-8-4-2-5-9-14/h2-12,17-18H,13H2,1H3/t17-,18+/m1/s1
InChIKey
OHULVMOXKLLMJR-MSOLQXFVSA-N
Compound name
[(2S,6R)-4-benzoyloxy-2-methoxy-5-oxo-2H-pyran-6-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

382.10526 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.11254 186.1
[M+Na]+ 405.09448 199.2
[M+NH4]+ 400.13908 191.4
[M+K]+ 421.06842 193.9
[M-H]- 381.09798 191.4
[M+Na-2H]- 403.07993 193.2
[M]+ 382.10471 189.3
[M]- 382.10581 189.3
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

patents stripe