CID 6476058

(3'r,4'r)-3',4'-di-o-(s)-(-)-camphanoyl-3-acetoxymethyl-(+)-cis-khellactone

Structural Information

Molecular Formula
C37H42O13
SMILES
CC(=O)OCC1=CC2=C(C3=C(C=C2)OC([C@@H]([C@@H]3OC(=O)[C@]45CC[C@](C4(C)C)(C(=O)O5)C)OC(=O)[C@]67CC[C@](C6(C)C)(C(=O)O7)C)(C)C)OC1=O
InChI
InChI=1S/C37H42O13/c1-18(38)44-17-20-16-19-10-11-21-22(23(19)45-26(20)39)24(46-29(42)36-14-12-34(8,27(40)49-36)32(36,4)5)25(31(2,3)48-21)47-30(43)37-15-13-35(9,28(41)50-37)33(37,6)7/h10-11,16,24-25H,12-15,17H2,1-9H3/t24-,25-,34+,35+,36-,37-/m1/s1
InChIKey
ZUQUAVHGVIGAMF-PYISTNOASA-N
Compound name
[(9R,10R)-3-(acetyloxymethyl)-8,8-dimethyl-2-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

694.2625 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.26978 229.9
[M+Na]+ 717.25172 233.1
[M-H]- 693.25522 235.6
[M+NH4]+ 712.29632 233.6
[M+K]+ 733.22566 233.4
[M+H-H2O]+ 677.25976 225.3
[M+HCOO]- 739.26070 235.5
[M+CH3COO]- 753.27635 239.3
[M+Na-2H]- 715.23717 241.7
[M]+ 694.26195 240.2
[M]- 694.26305 240.2
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.