CID 6481203

[(9r,10r)-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-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(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)C[N+](=O)[O-]
InChI
InChI=1S/C36H41NO13/c1-17-18-10-11-20-21(22(18)45-25(38)19(17)16-37(43)44)23(46-28(41)35-14-12-33(8,26(39)49-35)31(35,4)5)24(30(2,3)48-20)47-29(42)36-15-13-34(9,27(40)50-36)32(36,6)7/h10-11,23-24H,12-16H2,1-9H3/t23-,24-,33?,34?,35?,36?/m1/s1
InChIKey
UHLPFKVIBVPCKZ-QYWJQYFGSA-N
Compound name
[(9R,10R)-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-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

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.26508 227.9
[M+Na]+ 718.24702 231.6
[M-H]- 694.25052 234.9
[M+NH4]+ 713.29162 233.0
[M+K]+ 734.22096 233.2
[M+H-H2O]+ 678.25506 225.2
[M+HCOO]- 740.25600 234.9
[M+CH3COO]- 754.27165 270.7
[M+Na-2H]- 716.23247 248.4
[M]+ 695.25725 251.0
[M]- 695.25835 251.0
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.