CID 157009932

Soyasaponin gamma-a

Structural Information

Molecular Formula
C47H72O16
SMILES
CC1=C(C(=O)CC(O1)OC2CC(CC3C2(CCC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C)C)(C)C)O
InChI
InChI=1S/C47H72O16/c1-22-32(51)25(49)17-31(59-22)60-30-19-42(2,3)18-24-23-9-10-28-44(5)13-12-29(45(6,21-48)27(44)11-14-47(28,8)46(23,7)16-15-43(24,30)4)61-41-38(35(54)34(53)37(62-41)39(56)57)63-40-36(55)33(52)26(50)20-58-40/h9,24,26-31,33-38,40-41,48,50-55H,10-21H2,1-8H3,(H,56,57)
InChIKey
BJSYIEDSMIGNCZ-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-6-[[4-(hydroxymethyl)-9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-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

16
Patents

892.48206 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.48934 290.6
[M+Na]+ 915.47128 286.5
[M+NH4]+ 910.51588 288.6
[M+K]+ 931.44522 295.1
[M-H]- 891.47478 283.0
[M+Na-2H]- 913.45673 307.3
[M]+ 892.48151 287.4
[M]- 892.48261 287.4
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

patents stripe