CID 3011170

Dcp8

Structural Information

Molecular Formula
C36H42O11
SMILES
CCC1=CC(=O)C2=C(O1)C3=C(C=C2)OC([C@@H]([C@@H]3OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)(C)C
InChI
InChI=1S/C36H42O11/c1-10-18-17-20(37)19-11-12-21-22(23(19)42-18)24(43-28(40)35-15-13-33(8,26(38)46-35)31(35,4)5)25(30(2,3)45-21)44-29(41)36-16-14-34(9,27(39)47-36)32(36,6)7/h11-12,17,24-25H,10,13-16H2,1-9H3/t24-,25-,33?,34?,35?,36?/m1/s1
InChIKey
MDMAPHCIZMIIJA-YVGZAEJESA-N
Compound name
[(9R,10R)-2-ethyl-8,8-dimethyl-4-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

9
References

13
Patents

650.2727 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.27998 221.4
[M+Na]+ 673.26192 232.1
[M-H]- 649.26542 233.4
[M+NH4]+ 668.30652 241.2
[M+K]+ 689.23586 232.9
[M+H-H2O]+ 633.26996 222.5
[M+HCOO]- 695.27090 225.0
[M+CH3COO]- 709.28655 230.2
[M+Na-2H]- 671.24737 239.0
[M]+ 650.27215 236.5
[M]- 650.27325 236.5
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

patents stripe