CID 497856

Chembl165487

Structural Information

Molecular Formula
C36H43NO11
SMILES
CC1=CC(=O)OC2=C1C=C(C3=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)CN
InChI
InChI=1S/C36H43NO11/c1-17-14-20(38)43-23-19(17)15-18(16-37)22-21(23)24(44-28(41)35-12-10-33(8,26(39)47-35)31(35,4)5)25(30(2,3)46-22)45-29(42)36-13-11-34(9,27(40)48-36)32(36,6)7/h14-15,24-25H,10-13,16,37H2,1-9H3/t24-,25-,33?,34?,35?,36?/m1/s1
InChIKey
BVNMXUHSVLFCGQ-YVGZAEJESA-N
Compound name
[(9R,10R)-6-(aminomethyl)-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

1
References

0
Patents

665.2836 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.29088 232.7
[M+Na]+ 688.27282 236.5
[M-H]- 664.27632 237.5
[M+NH4]+ 683.31742 236.5
[M+K]+ 704.24676 238.4
[M+H-H2O]+ 648.28086 228.2
[M+HCOO]- 710.28180 238.3
[M+CH3COO]- 724.29745 242.1
[M+Na-2H]- 686.25827 245.9
[M]+ 665.28305 244.1
[M]- 665.28415 244.1
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.