CID 6481211

[(9r,10r)-3-(carbamoyloxymethyl)-8,8-dimethyl-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
C36H41NO13
SMILES
CC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C(=C3)COC(=O)N)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)C
InChI
InChI=1S/C36H41NO13/c1-30(2)23(47-28(42)36-14-12-34(8,26(40)50-36)32(36,5)6)22(46-27(41)35-13-11-33(7,25(39)49-35)31(35,3)4)20-19(48-30)10-9-17-15-18(16-44-29(37)43)24(38)45-21(17)20/h9-10,15,22-23H,11-14,16H2,1-8H3,(H2,37,43)/t22-,23-,33?,34?,35?,36?/m1/s1
InChIKey
BOUBPSBYDFJHHG-UPVNNWMUSA-N
Compound name
[(9R,10R)-3-(carbamoyloxymethyl)-8,8-dimethyl-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

695.2578 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.26508 233.9
[M+Na]+ 718.24702 236.7
[M-H]- 694.25052 239.1
[M+NH4]+ 713.29162 237.5
[M+K]+ 734.22096 238.8
[M+H-H2O]+ 678.25506 229.0
[M+HCOO]- 740.25600 239.2
[M+CH3COO]- 754.27165 242.9
[M+Na-2H]- 716.23247 246.9
[M]+ 695.25725 245.6
[M]- 695.25835 245.6
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.