CID 395584

Nsc700290

Structural Information

Molecular Formula
C36H42O12
SMILES
CC1=CC(=O)OC2=C3[C@H]([C@H](C(OC3=CC(=C12)OC)(C)C)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C
InChI
InChI=1S/C36H42O12/c1-17-15-20(37)43-23-21(17)18(42-10)16-19-22(23)24(44-28(40)35-13-11-33(8,26(38)47-35)31(35,4)5)25(30(2,3)46-19)45-29(41)36-14-12-34(9,27(39)48-36)32(36,6)7/h15-16,24-25H,11-14H2,1-10H3/t24-,25-,33?,34?,35?,36?/m1/s1
InChIKey
BUAOKJVDRWAOOP-YVGZAEJESA-N
Compound name
[(9R,10R)-5-methoxy-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-h]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

666.26764 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.27492 228.0
[M+Na]+ 689.25686 231.9
[M-H]- 665.26036 233.2
[M+NH4]+ 684.30146 231.7
[M+K]+ 705.23080 232.1
[M+H-H2O]+ 649.26490 223.9
[M+HCOO]- 711.26584 233.7
[M+CH3COO]- 725.28149 237.5
[M+Na-2H]- 687.24231 239.6
[M]+ 666.26709 237.1
[M]- 666.26819 237.1
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.