CID 131753159

Torvoside e

Structural Information

Molecular Formula
C40H66O14
SMILES
CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(=O)C5)C)OC6C(C(C(C(O6)C)O)O)O)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)OC
InChI
InChI=1S/C40H66O14/c1-18(17-50-36-34(47)33(46)31(44)28(16-41)53-36)7-12-40(49-6)19(2)29-27(54-40)15-24-22-14-26(52-37-35(48)32(45)30(43)20(3)51-37)25-13-21(42)8-10-38(25,4)23(22)9-11-39(24,29)5/h18-20,22-37,41,43-48H,7-17H2,1-6H3
InChIKey
SPXXSSPWDGTYTM-UHFFFAOYSA-N
Compound name
6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.44525 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.45253 269.5
[M+Na]+ 793.43447 267.7
[M+NH4]+ 788.47907 267.8
[M+K]+ 809.40841 274.1
[M-H]- 769.43797 261.6
[M+Na-2H]- 791.41992 279.4
[M]+ 770.44470 266.3
[M]- 770.44580 266.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.