CID 14187142

Ampeloside bs1

Structural Information

Molecular Formula
C45H74O20
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)C)O)C)C)OC1
InChI
InChI=1S/C45H74O20/c1-17-5-8-45(58-16-17)18(2)30-26(65-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)59-40-36(56)34(54)38(29(15-48)62-40)63-42-37(57)39(32(52)28(14-47)61-42)64-41-35(55)33(53)31(51)27(13-46)60-41/h17-42,46-57H,5-16H2,1-4H3
InChIKey
OBNCZXYHSIJOME-UHFFFAOYSA-N
Compound name
2-[2-[6-(15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

934.47736 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.48464 299.5
[M+Na]+ 957.46658 299.4
[M-H]- 933.47008 294.1
[M+NH4]+ 952.51118 299.6
[M+K]+ 973.44052 306.3
[M+H-H2O]+ 917.47462 299.3
[M+HCOO]- 979.47556 300.1
[M+CH3COO]- 993.49121 302.5
[M+Na-2H]- 955.45203 319.8
[M]+ 934.47681 299.1
[M]- 934.47791 299.1
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.