CID 131752506

Fistuloside b

Structural Information

Molecular Formula
C45H72O18
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C45H72O18/c1-18-8-11-45(56-17-18)19(2)30-27(63-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)58-42-39(62-40-36(54)34(52)31(49)20(3)57-40)38(33(51)29(16-47)60-42)61-41-37(55)35(53)32(50)28(15-46)59-41/h6,18-20,22-42,46-55H,7-17H2,1-5H3
InChIKey
HCWNBMHHBWNUPV-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]icos-18-ene-6,2'-oxane]-16-yl)oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

900.47186 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.47914 296.2
[M+Na]+ 923.46108 296.5
[M-H]- 899.46458 291.2
[M+NH4]+ 918.50568 296.5
[M+K]+ 939.43502 302.6
[M+H-H2O]+ 883.46912 295.0
[M+HCOO]- 945.47006 297.1
[M+CH3COO]- 959.48571 299.7
[M+Na-2H]- 921.44653 316.1
[M]+ 900.47131 298.0
[M]- 900.47241 298.0
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.