CID 12313943

Torvoside c

Structural Information

Molecular Formula
C39H64O13
SMILES
CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)OC1)O
InChI
InChI=1S/C39H64O13/c1-16-11-27(41)39(47-15-16)17(2)28-26(52-39)14-23-21-13-25(24-12-20(40)7-9-37(24,5)22(21)8-10-38(23,28)6)50-36-33(46)34(30(43)19(4)49-36)51-35-32(45)31(44)29(42)18(3)48-35/h16-36,40-46H,7-15H2,1-6H3
InChIKey
DRLHUZGVDNWMNU-UHFFFAOYSA-N
Compound name
2-[2-(3',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.4347 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.44198 266.3
[M+Na]+ 763.42392 263.8
[M+NH4]+ 758.46852 264.1
[M+K]+ 779.39786 272.1
[M-H]- 739.42742 258.0
[M+Na-2H]- 761.40937 276.0
[M]+ 740.43415 262.6
[M]- 740.43525 262.6
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.