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 266.5
[M+Na]+ 803.45522 264.2
[M+NH4]+ 798.49982 265.1
[M+K]+ 819.42916 270.4
[M-H]- 779.45872 258.8
[M+Na-2H]- 801.44067 276.8
[M]+ 780.46545 263.5
[M]- 780.46655 263.5
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

patents stripe