CID 6481209

[(9r,10r)-3-(hydroxymethyl)-5-methoxy-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-h]chromen-10-yl] 1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylate

Structural Information

Molecular Formula
C37H44O13
SMILES
CC1=C(C(=O)OC2=C3[C@H]([C@H](C(OC3=CC(=C12)OC)(C)C)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)CO
InChI
InChI=1S/C37H44O13/c1-17-18(16-38)26(39)45-23-21(17)19(44-10)15-20-22(23)24(46-29(42)36-13-11-34(8,27(40)49-36)32(36,4)5)25(31(2,3)48-20)47-30(43)37-14-12-35(9,28(41)50-37)33(37,6)7/h15,24-25,38H,11-14,16H2,1-10H3/t24-,25-,34?,35?,36?,37?/m1/s1
InChIKey
QQILBYVWQRBQSP-QBCRKNNNSA-N
Compound name
[(9R,10R)-3-(hydroxymethyl)-5-methoxy-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-h]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

1
References

0
Patents

696.2782 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.28548 232.0
[M+Na]+ 719.26742 235.9
[M-H]- 695.27092 237.1
[M+NH4]+ 714.31202 235.7
[M+K]+ 735.24136 236.2
[M+H-H2O]+ 679.27546 228.3
[M+HCOO]- 741.27640 237.6
[M+CH3COO]- 755.29205 241.4
[M+Na-2H]- 717.25287 244.0
[M]+ 696.27765 241.0
[M]- 696.27875 241.0
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.