CID 131752341

Goyaglycoside g

Structural Information

Molecular Formula
C43H70O14
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)OC5OC)C)C
InChI
InChI=1S/C43H70O14/c1-22(10-9-15-38(2,3)56-36-34(51)32(49)30(47)25(21-45)54-36)23-13-16-41(7)26-14-17-43-27(42(26,37(52-8)57-43)19-18-40(23,41)6)11-12-28(39(43,4)5)55-35-33(50)31(48)29(46)24(20-44)53-35/h9,14-15,17,22-37,44-51H,10-13,16,18-21H2,1-8H3/b15-9+
InChIKey
NKVQKVICRWILPJ-OQLLNIDSSA-N
Compound name
2-(hydroxymethyl)-6-[[19-methoxy-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

810.47656 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.48384 267.5
[M+Na]+ 833.46578 264.9
[M+NH4]+ 828.51038 265.7
[M+K]+ 849.43972 271.5
[M-H]- 809.46928 259.5
[M+Na-2H]- 831.45123 276.7
[M]+ 810.47601 264.2
[M]- 810.47711 264.2
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

patents stripe