CID 73109513

Schidigerasaponin c1

Structural Information

Molecular Formula
C44H70O18
SMILES
CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)OC19CCC(=C)CO9
InChI
InChI=1S/C44H70O18/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/h19-41,45-54H,1,5-17H2,2-4H3
InChIKey
SEEFJRURFRVKII-UHFFFAOYSA-N
Compound name
2-[5-hydroxy-6-(hydroxymethyl)-2-(15-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[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

886.45624 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.46352 294.0
[M+Na]+ 909.44546 293.2
[M-H]- 885.44896 288.2
[M+NH4]+ 904.49006 293.8
[M+K]+ 925.41940 300.4
[M+H-H2O]+ 869.45350 292.3
[M+HCOO]- 931.45444 294.4
[M+CH3COO]- 945.47009 297.0
[M+Na-2H]- 907.43091 313.1
[M]+ 886.45569 293.7
[M]- 886.45679 293.7
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.