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 186.6
[M+Na]+ 405.09448 191.6
[M-H]- 381.09798 196.5
[M+NH4]+ 400.13908 195.7
[M+K]+ 421.06842 191.1
[M+H-H2O]+ 365.10252 176.5
[M+HCOO]- 427.10346 205.9
[M+CH3COO]- 441.11911 216.4
[M+Na-2H]- 403.07993 188.0
[M]+ 382.10471 190.7
[M]- 382.10581 190.7
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