CID 73798946

Schidigerasaponin f1

Structural Information

Molecular Formula
C44H72O18
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C44H72O18/c1-18-7-10-44(56-16-18)19(2)30-27(62-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)57-41-38(61-40-36(54)34(52)32(50)28(14-45)58-40)37(33(51)29(15-46)59-41)60-39-35(53)31(49)25(48)17-55-39/h18-41,45-54H,5-17H2,1-4H3
InChIKey
CZBXLGUXHJJJMB-UHFFFAOYSA-N
Compound name
2-[5-hydroxy-6-(hydroxymethyl)-2-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.47186 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.47914 289.6
[M+Na]+ 911.46108 287.0
[M+NH4]+ 906.50568 287.8
[M+K]+ 927.43502 295.8
[M-H]- 887.46458 282.0
[M+Na-2H]- 909.44653 301.7
[M]+ 888.47131 286.6
[M]- 888.47241 286.6
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.