CID 157010008

Tuberoside f

Structural Information

Molecular Formula
C52H86O23
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CC5CCC6C(C5(CC4O)C)CCC7(C6CC8C7C(/C(=C/CC(C)COC9C(C(C(C(O9)CO)O)O)O)/O8)(C)OC)C)CO)O)O)O
InChI
InChI=1S/C52H86O23/c1-20(19-67-46-39(62)38(61)35(58)30(17-53)72-46)8-11-32-52(6,66-7)45-29(70-32)15-26-24-10-9-23-14-28(27(55)16-51(23,5)25(24)12-13-50(26,45)4)71-49-44(75-48-41(64)37(60)34(57)22(3)69-48)42(65)43(31(18-54)73-49)74-47-40(63)36(59)33(56)21(2)68-47/h11,20-31,33-49,53-65H,8-10,12-19H2,1-7H3/b32-11-
InChIKey
WUEKEPWPDVRLTE-MDVINBTASA-N
Compound name
2-[4-hydroxy-6-[[(6Z)-15-hydroxy-7-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1078.556 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1079.5633 320.0
[M+Na]+ 1101.5452 320.6
[M-H]- 1077.5487 317.1
[M+NH4]+ 1096.5898 320.8
[M+K]+ 1117.5192 325.0
[M+H-H2O]+ 1061.5533 320.6
[M+HCOO]- 1123.5542 320.8
[M+CH3COO]- 1137.5699 322.7
[M+Na-2H]- 1099.5307 343.0
[M]+ 1078.5555 321.1
[M]- 1078.5565 321.1
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.