CID 85175693

Trigoneoside xiib

Structural Information

Molecular Formula
C45H74O18
SMILES
CC1C2C(CC3C2(CCC4C3CCC5=CC(CCC45C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
InChI
InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h14,19-21,23-42,46-56H,6-13,15-18H2,1-5H3
InChIKey
LWXZBNGSFONONO-UHFFFAOYSA-N
Compound name
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

902.4875 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.49478 290.0
[M+Na]+ 925.47672 288.3
[M+NH4]+ 920.52132 288.9
[M+K]+ 941.45066 295.6
[M-H]- 901.48022 283.1
[M+Na-2H]- 923.46217 302.3
[M]+ 902.48695 287.6
[M]- 902.48805 287.6
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.