CID 497857

[(9r,10r)-6-(dimethoxyphosphoryloxymethyl)-4,8,8-trimethyl-2-oxo-9-(1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylate

Structural Information

Molecular Formula
C38H47O15P
SMILES
CC1=CC(=O)OC2=C1C=C(C3=C2[C@H]([C@H](C(O3)(C)C)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)COP(=O)(OC)OC
InChI
InChI=1S/C38H47O15P/c1-19-16-22(39)48-25-21(19)17-20(18-47-54(44,45-10)46-11)24-23(25)26(49-30(42)37-14-12-35(8,28(40)52-37)33(37,4)5)27(32(2,3)51-24)50-31(43)38-15-13-36(9,29(41)53-38)34(38,6)7/h16-17,26-27H,12-15,18H2,1-11H3/t26-,27-,35?,36?,37?,38?/m1/s1
InChIKey
LKMQEJIUABBFLQ-DLTLBTIQSA-N
Compound name
[(9R,10R)-6-(dimethoxyphosphoryloxymethyl)-4,8,8-trimethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.26526 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.27254 236.4
[M+Na]+ 797.25448 240.6
[M-H]- 773.25798 242.9
[M+NH4]+ 792.29908 240.1
[M+K]+ 813.22842 239.2
[M+H-H2O]+ 757.26252 232.4
[M+HCOO]- 819.26346 242.0
[M+CH3COO]- 833.27911 245.7
[M+Na-2H]- 795.23993 246.1
[M]+ 774.26471 242.1
[M]- 774.26581 242.1
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

No patent data available for this compound.