CID 6481210

[(9r,10r)-3-(carbamoyloxymethyl)-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
C37H43NO13
SMILES
CC1=C(C(=O)OC2=C1C=CC3=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)COC(=O)N
InChI
InChI=1S/C37H43NO13/c1-17-18-10-11-20-21(22(18)46-25(39)19(17)16-45-30(38)44)23(47-28(42)36-14-12-34(8,26(40)50-36)32(36,4)5)24(31(2,3)49-20)48-29(43)37-15-13-35(9,27(41)51-37)33(37,6)7/h10-11,23-24H,12-16H2,1-9H3,(H2,38,44)/t23-,24-,34?,35?,36?,37?/m1/s1
InChIKey
HHKOUKCNWNXHTR-FPCSWZGJSA-N
Compound name
[(9R,10R)-3-(carbamoyloxymethyl)-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

1
References

0
Patents

709.27344 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.28072 235.5
[M+Na]+ 732.26266 238.6
[M-H]- 708.26616 240.9
[M+NH4]+ 727.30726 239.2
[M+K]+ 748.23660 240.2
[M+H-H2O]+ 692.27070 230.9
[M+HCOO]- 754.27164 241.0
[M+CH3COO]- 768.28729 244.7
[M+Na-2H]- 730.24811 249.2
[M]+ 709.27289 247.8
[M]- 709.27399 247.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.