CID 14187146

Ampeloside bf2

Structural Information

Molecular Formula
C45H76O21
SMILES
CC1C2C(CC3C2(CCC4C3CC(C5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
InChI
InChI=1S/C45H76O21/c1-17(16-60-40-36(56)33(53)31(51)27(13-46)62-40)5-8-45(59)18(2)30-26(66-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)61-41-38(58)35(55)39(29(15-48)64-41)65-42-37(57)34(54)32(52)28(14-47)63-42/h17-42,46-59H,5-16H2,1-4H3
InChIKey
UTRJXEOCVQXSFY-UHFFFAOYSA-N
Compound name
16-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]icosane-6,15,19-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

952.4879 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.49518 299.6
[M+Na]+ 975.47712 300.1
[M-H]- 951.48062 295.6
[M+NH4]+ 970.52172 300.0
[M+K]+ 991.45106 305.5
[M+H-H2O]+ 935.48516 297.5
[M+HCOO]- 997.48610 300.4
[M+CH3COO]- 1011.5018 302.8
[M+Na-2H]- 973.46257 320.3
[M]+ 952.48735 298.6
[M]- 952.48845 298.6
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.