CID 6481204

[(9r,10r)-8,8-dimethyl-3-(nitromethyl)-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
C35H39NO13
SMILES
CC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C(=C3)C[N+](=O)[O-])OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)C
InChI
InChI=1S/C35H39NO13/c1-29(2)23(46-28(41)35-14-12-33(8,26(39)49-35)31(35,5)6)22(45-27(40)34-13-11-32(7,25(38)48-34)30(34,3)4)20-19(47-29)10-9-17-15-18(16-36(42)43)24(37)44-21(17)20/h9-10,15,22-23H,11-14,16H2,1-8H3/t22-,23-,32?,33?,34?,35?/m1/s1
InChIKey
AGLSGPQONUCKJA-QMYDHGACSA-N
Compound name
[(9R,10R)-8,8-dimethyl-3-(nitromethyl)-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

681.2421 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.24938 226.4
[M+Na]+ 704.23132 229.9
[M-H]- 680.23482 233.2
[M+NH4]+ 699.27592 231.4
[M+K]+ 720.20526 231.9
[M+H-H2O]+ 664.23936 223.3
[M+HCOO]- 726.24030 233.3
[M+CH3COO]- 740.25595 267.0
[M+Na-2H]- 702.21677 246.3
[M]+ 681.24155 249.0
[M]- 681.24265 249.0
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.