CID 85212362

Goyasaponin iii

Structural Information

Molecular Formula
C49H76O19
SMILES
CC(=O)OC1C(C(OC(C1OC2C(C(C(CO2)O)O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O
InChI
InChI=1S/C49H76O19/c1-22(51)63-36-35(66-41-34(57)32(55)31(54)26(20-50)64-41)37(39(58)59)67-42(38(36)68-40-33(56)30(53)25(52)21-62-40)65-29-12-13-46(6)27(45(29,4)5)11-14-48(8)28(46)10-9-23-24-19-44(2,3)15-17-49(24,43(60)61)18-16-47(23,48)7/h9,24-38,40-42,50,52-57H,10-21H2,1-8H3,(H,58,59)(H,60,61)
InChIKey
RMGKGCYVUJKQSS-UHFFFAOYSA-N
Compound name
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

968.4981 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.50538 301.8
[M+Na]+ 991.48732 298.0
[M+NH4]+ 986.53192 300.4
[M+K]+ 1007.4613 306.2
[M-H]- 967.49082 294.9
[M+Na-2H]- 989.47277 320.3
[M]+ 968.49755 299.3
[M]- 968.49865 299.3
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