CID 6481208

(3'r, 4'r)-3-acetoxymethyl-3', 4'-di-o-(s)-camphanoyl-5-methoxy-4-methyl-(+)-cis-khellactone

Structural Information

Molecular Formula
C39H46O14
SMILES
CC1=C(C(=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)COC(=O)C
InChI
InChI=1S/C39H46O14/c1-18-20(17-47-19(2)40)28(41)48-25-23(18)21(46-11)16-22-24(25)26(49-31(44)38-14-12-36(9,29(42)52-38)34(38,5)6)27(33(3,4)51-22)50-32(45)39-15-13-37(10,30(43)53-39)35(39,7)8/h16,26-27H,12-15,17H2,1-11H3/t26-,27-,36?,37?,38?,39?/m1/s1
InChIKey
STGJGSIHYNQKNV-QBSPXOFPSA-N
Compound name
[(9R,10R)-3-(acetyloxymethyl)-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

738.28876 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.29604 233.9
[M+Na]+ 761.27798 237.4
[M-H]- 737.28148 239.9
[M+NH4]+ 756.32258 237.7
[M+K]+ 777.25192 236.7
[M+H-H2O]+ 721.28602 230.1
[M+HCOO]- 783.28696 239.5
[M+CH3COO]- 797.30261 243.3
[M+Na-2H]- 759.26343 246.8
[M]+ 738.28821 244.6
[M]- 738.28931 244.6
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.