CID 74029865

Tuberoside e

Structural Information

Molecular Formula
C45H74O18
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C45H74O18/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(62-41-36(54)34(52)32(50)28(15-46)59-41)37(55)38(29(16-47)60-42)61-40-35(53)33(51)31(49)20(3)57-40/h18-42,46-55H,6-17H2,1-5H3
InChIKey
ZRLYJZWJVVMIHO-UHFFFAOYSA-N
Compound name
2-[4-hydroxy-2-(hydroxymethyl)-6-(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-5-[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
1
Annotation Hits

1
References

0
Patents

902.4875 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.49478 297.5
[M+Na]+ 925.47672 297.3
[M-H]- 901.48022 292.0
[M+NH4]+ 920.52132 297.6
[M+K]+ 941.45066 303.8
[M+H-H2O]+ 885.48476 296.4
[M+HCOO]- 947.48570 298.1
[M+CH3COO]- 961.50135 300.6
[M+Na-2H]- 923.46217 317.4
[M]+ 902.48695 298.0
[M]- 902.48805 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.