CID 85203191

Goyaglycoside h

Structural Information

Molecular Formula
C42H70O15
SMILES
CC(C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)C)C(C(C(=O)C(C)(C)O)O)O
InChI
InChI=1S/C42H70O15/c1-19(27(44)32(49)35(52)39(4,5)53)20-13-14-42(8)25-11-9-21-22(40(25,6)15-16-41(20,42)7)10-12-26(38(21,2)3)57-37-34(51)31(48)29(46)24(56-37)18-54-36-33(50)30(47)28(45)23(17-43)55-36/h9,19-20,22-34,36-37,43-51,53H,10-18H2,1-8H3
InChIKey
JRCQXODHWLEPSP-UHFFFAOYSA-N
Compound name
2,4,5-trihydroxy-2-methyl-6-[4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

814.4715 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.47878 275.0
[M+Na]+ 837.46072 277.2
[M-H]- 813.46422 273.6
[M+NH4]+ 832.50532 276.0
[M+K]+ 853.43466 271.8
[M+H-H2O]+ 797.46876 264.0
[M+HCOO]- 859.46970 277.1
[M+CH3COO]- 873.48535 280.2
[M+Na-2H]- 835.44617 298.1
[M]+ 814.47095 282.2
[M]- 814.47205 282.2
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.