CID 508240

Hmdck

Structural Information

Molecular Formula
C36H42O12
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)CO
InChI
InChI=1S/C36H42O12/c1-17-18-10-11-20-21(22(18)43-25(38)19(17)16-37)23(44-28(41)35-14-12-33(8,26(39)47-35)31(35,4)5)24(30(2,3)46-20)45-29(42)36-15-13-34(9,27(40)48-36)32(36,6)7/h10-11,23-24,37H,12-16H2,1-9H3/t23-,24-,33?,34?,35?,36?/m1/s1
InChIKey
GDMNMKRAQFJSGD-QYWJQYFGSA-N
Compound name
[(9R,10R)-3-(hydroxymethyl)-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

6
References

0
Patents

666.26764 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.27492 229.4
[M+Na]+ 689.25686 233.2
[M-H]- 665.26036 234.4
[M+NH4]+ 684.30146 233.0
[M+K]+ 705.23080 234.1
[M+H-H2O]+ 649.26490 225.2
[M+HCOO]- 711.26584 235.0
[M+CH3COO]- 725.28149 238.8
[M+Na-2H]- 687.24231 240.9
[M]+ 666.26709 238.5
[M]- 666.26819 238.5
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.