CID 66690863

Dtxsid501010215

Structural Information

Molecular Formula
C42H34O16
SMILES
COC1=C(C=CC(=C1)C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)C4=CC(=C(C=C4)OC(=O)C5=CC=C(C=C5)OC(=O)C=C)OC)OC(=O)C6=CC=C(C=C6)OC(=O)C=C
InChI
InChI=1S/C42H34O16/c1-5-35(43)53-27-13-7-23(8-14-27)39(45)55-29-17-11-25(19-31(29)49-3)41(47)57-33-21-51-38-34(22-52-37(33)38)58-42(48)26-12-18-30(32(20-26)50-4)56-40(46)24-9-15-28(16-10-24)54-36(44)6-2/h5-20,33-34,37-38H,1-2,21-22H2,3-4H3/t33-,34-,37-,38-/m1/s1
InChIKey
RCXJSWHFNRJVJP-MYZQXJPJSA-N
Compound name
[(3R,3aR,6R,6aR)-6-[3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

794.1847 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.19198 268.5
[M+Na]+ 817.17392 273.4
[M-H]- 793.17742 274.7
[M+NH4]+ 812.21852 272.7
[M+K]+ 833.14786 268.0
[M+H-H2O]+ 777.18196 252.8
[M+HCOO]- 839.18290 273.7
[M+CH3COO]- 853.19855 291.8
[M+Na-2H]- 815.15937 284.4
[M]+ 794.18415 293.2
[M]- 794.18525 293.2
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