CID 131752826

Saponin g

Structural Information

Molecular Formula
C42H68O13
SMILES
CC1C(C(C(C(O1)OC2(CC(OC34C2C5CCC6C7(CCC(C(C7CCC6(C5(C3)CO4)C)(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)C=C(C)C)C)O)O)O
InChI
InChI=1S/C42H68O13/c1-20(2)15-22-16-40(8,55-36-33(49)30(46)28(44)21(3)51-36)34-23-9-10-26-38(6)13-12-27(53-35-32(48)31(47)29(45)24(17-43)52-35)37(4,5)25(38)11-14-39(26,7)41(23)18-42(34,54-22)50-19-41/h15,21-36,43-49H,9-14,16-19H2,1-8H3
InChIKey
AIQVSZGMSMEENK-UHFFFAOYSA-N
Compound name
2-methyl-6-[[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

780.466 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.47328 280.6
[M+Na]+ 803.45522 281.2
[M-H]- 779.45872 277.2
[M+NH4]+ 798.49982 281.0
[M+K]+ 819.42916 281.8
[M+H-H2O]+ 763.46326 275.9
[M+HCOO]- 825.46420 282.0
[M+CH3COO]- 839.47985 284.9
[M+Na-2H]- 801.44067 298.1
[M]+ 780.46545 282.6
[M]- 780.46655 282.6
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.