CID 131753157

Torvoside a

Structural Information

Molecular Formula
C45H76O18
SMILES
CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)O)C)OC6C(C(C(C(O6)C)O)OC7C(C(C(C(O7)C)O)O)O)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
InChI
InChI=1S/C45H76O18/c1-18(17-57-40-36(53)35(52)33(50)29(16-46)61-40)7-12-45(56)19(2)30-28(63-45)15-25-23-14-27(26-13-22(47)8-10-43(26,5)24(23)9-11-44(25,30)6)60-42-38(55)39(32(49)21(4)59-42)62-41-37(54)34(51)31(48)20(3)58-41/h18-42,46-56H,7-17H2,1-6H3
InChIKey
YZMXYCYONPBBDJ-UHFFFAOYSA-N
Compound name
2-[2-[[6,16-dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-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

2
References

1
Patents

904.5032 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.51048 290.3
[M+Na]+ 927.49242 288.3
[M+NH4]+ 922.53702 289.0
[M+K]+ 943.46636 295.9
[M-H]- 903.49592 283.1
[M+Na-2H]- 925.47787 302.6
[M]+ 904.50265 287.7
[M]- 904.50375 287.7
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

patents stripe