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]+ 889.479136 295.4
[M+Na]+ 911.461078 294.8
[M-H]- 887.464584 289.6
[M+NH4]+ 906.505683 295.2
[M+K]+ 927.435018 301.9
[M+H-H2O]+ 871.469120 293.8
[M+HCOO]- 933.470061 295.9
[M+CH3COO]- 947.485711 298.4
[M+Na-2H]- 909.446526 314.6
[M]+ 888.47131142 295.2
[M]- 888.47240858 295.2
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.