CID 131753083

Soyasapogenol b 3-o-[a-l-rhamnosyl-(1->4)-b-d-galactosyl-(1->4)-b-d-glucuronide]

Structural Information

Molecular Formula
C48H78O18
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(C(OC3C(=O)O)OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)O)O)CO)O)O)O
InChI
InChI=1S/C48H78O18/c1-21-29(52)30(53)33(56)40(61-21)64-36-24(19-49)62-41(34(57)31(36)54)65-37-32(55)35(58)42(66-38(37)39(59)60)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)
InChIKey
XFTMGQAHMHIDIN-UHFFFAOYSA-N
Compound name
3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[9-hydroxy-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]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

942.5188 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.52608 306.5
[M+Na]+ 965.50802 308.5
[M-H]- 941.51152 301.5
[M+NH4]+ 960.55262 306.3
[M+K]+ 981.48196 298.9
[M+H-H2O]+ 925.51606 300.6
[M+HCOO]- 987.51700 306.9
[M+CH3COO]- 1001.5327 309.3
[M+Na-2H]- 963.49347 331.4
[M]+ 942.51825 309.3
[M]- 942.51935 309.3
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

No patent data available for this compound.