CID 131752164

Goyaglycoside e

Structural Information

Molecular Formula
C42H68O13
SMILES
CC(C/C=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/c1-22(9-8-14-37(2,3)55-36-34(50)32(48)30(46)25(20-44)53-36)23-12-15-40(7)26-13-16-42-27(41(26,21-51-42)18-17-39(23,40)6)10-11-28(38(42,4)5)54-35-33(49)31(47)29(45)24(19-43)52-35/h8,13-14,16,22-36,43-50H,9-12,15,17-21H2,1-7H3/b14-8+
InChIKey
IZECUWXXDNFCRQ-RIYZIHGNSA-N
Compound name
2-(hydroxymethyl)-6-[[5,9,17,17-tetramethyl-8-[(E)-6-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-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

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.47328 274.0
[M+Na]+ 803.45522 276.5
[M-H]- 779.45872 271.7
[M+NH4]+ 798.49982 274.9
[M+K]+ 819.42916 275.6
[M+H-H2O]+ 763.46326 265.9
[M+HCOO]- 825.46420 276.1
[M+CH3COO]- 839.47985 279.2
[M+Na-2H]- 801.44067 291.7
[M]+ 780.46545 276.4
[M]- 780.46655 276.4
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.