CID 85212236

Schidigerasaponin b1

Structural Information

Molecular Formula
C44H68O18
SMILES
CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC19CCC(=C)CO9
InChI
InChI=1S/C44H68O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h19-28,30-41,45-47,49-54H,1,5-17H2,2-4H3
InChIKey
CIJLYOWWFYEYAN-UHFFFAOYSA-N
Compound name
16-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

884.44055 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.44783 288.0
[M+Na]+ 907.42977 285.5
[M+NH4]+ 902.47437 286.3
[M+K]+ 923.40371 294.4
[M-H]- 883.43327 280.6
[M+Na-2H]- 905.41522 300.7
[M]+ 884.44000 285.1
[M]- 884.44110 285.1
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.