CID 188847

Soyasaponin a3

Structural Information

Molecular Formula
C48H78O19
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C48H78O19/c1-20-27(51)29(53)33(57)40(62-20)66-35-30(54)28(52)23(18-49)63-41(35)67-36-32(56)31(55)34(39(60)61)65-42(36)64-26-12-13-45(5)24(46(26,6)19-50)11-14-48(8)25(45)10-9-21-22-17-43(2,3)37(58)38(59)44(22,4)15-16-47(21,48)7/h9,20,22-38,40-42,49-59H,10-19H2,1-8H3,(H,60,61)
InChIKey
NQGDGFITHGCDAO-UHFFFAOYSA-N
Compound name
6-[[9,10-dihydroxy-4-(hydroxymethyl)-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-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

958.51373 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.52101 298.7
[M+Na]+ 981.50295 294.5
[M+NH4]+ 976.54755 296.9
[M+K]+ 997.47689 303.0
[M-H]- 957.50645 291.3
[M+Na-2H]- 979.48840 316.0
[M]+ 958.51318 295.8
[M]- 958.51428 295.8
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.