CID 85237911

Goyaglycoside f

Structural Information

Molecular Formula
C42H68O13
SMILES
CC(CC(C=C(C)C)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CCC45C3C=CC6(C4CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)OC5)C)C
InChI
InChI=1S/C42H68O13/c1-21(2)16-23(52-36-34(49)32(47)30(45)25(18-43)53-36)17-22(3)24-10-12-40(7)27-11-13-42-28(41(27,20-51-42)15-14-39(24,40)6)8-9-29(38(42,4)5)55-37-35(50)33(48)31(46)26(19-44)54-37/h11,13,16,22-37,43-50H,8-10,12,14-15,17-20H2,1-7H3
InChIKey
ABQUGMVYQWOOLF-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-6-[[5,9,17,17-tetramethyl-8-[6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

780.466 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.47328 274.7
[M+Na]+ 803.45522 276.4
[M-H]- 779.45872 273.4
[M+NH4]+ 798.49982 275.9
[M+K]+ 819.42916 276.1
[M+H-H2O]+ 763.46326 266.4
[M+HCOO]- 825.46420 277.0
[M+CH3COO]- 839.47985 280.0
[M+Na-2H]- 801.44067 294.1
[M]+ 780.46545 280.8
[M]- 780.46655 280.8
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.