CID 131752507

Fistuloside c

Structural Information

Molecular Formula
C45H72O19
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)C)C)OC1
InChI
InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-36(55)34(53)38(29(16-48)61-40)62-42-37(56)39(32(51)28(15-47)60-42)63-41-35(54)33(52)31(50)27(14-46)59-41/h5,18-19,21-42,46-56H,6-17H2,1-4H3
InChIKey
DNDKMGVAVSZIHV-UHFFFAOYSA-N
Compound name
2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-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

4
Patents

916.4668 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.47408 297.3
[M+Na]+ 939.45602 297.5
[M-H]- 915.45952 292.2
[M+NH4]+ 934.50062 297.6
[M+K]+ 955.42996 304.0
[M+H-H2O]+ 899.46406 296.4
[M+HCOO]- 961.46500 298.1
[M+CH3COO]- 975.48065 300.6
[M+Na-2H]- 937.44147 317.1
[M]+ 916.46625 298.4
[M]- 916.46735 298.4
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.