CID 6481206

[(9r,10r)-3-(cyanomethyl)-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
C37H41NO11
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)CC#N
InChI
InChI=1S/C37H41NO11/c1-18-19-10-11-21-22(23(19)44-26(39)20(18)12-17-38)24(45-29(42)36-15-13-34(8,27(40)48-36)32(36,4)5)25(31(2,3)47-21)46-30(43)37-16-14-35(9,28(41)49-37)33(37,6)7/h10-11,24-25H,12-16H2,1-9H3/t24-,25-,34?,35?,36?,37?/m1/s1
InChIKey
PEILOBFERFGHAU-QBCRKNNNSA-N
Compound name
[(9R,10R)-3-(cyanomethyl)-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

2
References

0
Patents

675.26794 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.27522 249.4
[M+Na]+ 698.25716 251.8
[M-H]- 674.26066 248.2
[M+NH4]+ 693.30176 250.9
[M+K]+ 714.23110 251.6
[M+H-H2O]+ 658.26520 243.4
[M+HCOO]- 720.26614 252.4
[M+CH3COO]- 734.28179 255.6
[M+Na-2H]- 696.24261 258.8
[M]+ 675.26739 257.5
[M]- 675.26849 257.5
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.