CID 6481202

[(9r,10r)-5-methoxy-4,8,8-trimethyl-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-h]chromen-10-yl] 1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylate

Structural Information

Molecular Formula
C37H43NO14
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)C[N+](=O)[O-]
InChI
InChI=1S/C37H43NO14/c1-17-18(16-38(44)45)26(39)47-23-21(17)19(46-10)15-20-22(23)24(48-29(42)36-13-11-34(8,27(40)51-36)32(36,4)5)25(31(2,3)50-20)49-30(43)37-14-12-35(9,28(41)52-37)33(37,6)7/h15,24-25H,11-14,16H2,1-10H3/t24-,25-,34?,35?,36?,37?/m1/s1
InChIKey
YJRMCECXBQZZEA-QBCRKNNNSA-N
Compound name
[(9R,10R)-5-methoxy-4,8,8-trimethyl-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-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

725.2684 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.27568 230.5
[M+Na]+ 748.25762 234.3
[M-H]- 724.26112 237.6
[M+NH4]+ 743.30222 235.7
[M+K]+ 764.23156 235.3
[M+H-H2O]+ 708.26566 228.3
[M+HCOO]- 770.26660 237.5
[M+CH3COO]- 784.28225 276.3
[M+Na-2H]- 746.24307 251.6
[M]+ 725.26785 253.4
[M]- 725.26895 253.4
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.