CID 131752373

Licoricesaponin d3

Structural Information

Molecular Formula
C50H76O21
SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC(=O)C)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O
InChI
InChI=1S/C50H76O21/c1-20-28(52)29(53)32(56)41(65-20)68-35-33(57)37(40(61)62)69-42(34(35)58)71-38-31(55)30(54)36(39(59)60)70-43(38)67-26-13-14-48(7)24(45(26,3)4)12-15-50(9)25(48)11-10-22-23-18-46(5,44(63)64)19-27(66-21(2)51)47(23,6)16-17-49(22,50)8/h10,20,23-38,41-43,52-58H,11-19H2,1-9H3,(H,59,60)(H,61,62)(H,63,64)
InChIKey
USBWWSIEUOUQTH-UHFFFAOYSA-N
Compound name
6-[(9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[6-carboxy-3,5-dihydroxy-4-(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
1
Annotation Hits

0
References

0
Patents

1012.4879 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.4952 319.6
[M+Na]+ 1035.4771 320.0
[M-H]- 1011.4806 317.6
[M+NH4]+ 1030.5217 319.6
[M+K]+ 1051.4511 309.0
[M+H-H2O]+ 995.48516 312.8
[M+HCOO]- 1057.4861 319.9
[M+CH3COO]- 1071.5018 321.9
[M+Na-2H]- 1033.4626 345.2
[M]+ 1012.4874 324.8
[M]- 1012.4884 324.8
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.