CID 73795903

Licoricesaponin f3

Structural Information

Molecular Formula
C48H72O19
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC9(CC8OC9=O)C)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C48H72O19/c1-19-26(49)27(50)32(55)39(61-19)66-36-31(54)29(52)34(38(58)59)65-41(36)67-35-30(53)28(51)33(37(56)57)64-40(35)62-24-12-13-46(6)22(43(24,2)3)11-14-48(8)23(46)10-9-20-21-17-44(4)18-25(63-42(44)60)45(21,5)15-16-47(20,48)7/h9,19,21-36,39-41,49-55H,10-18H2,1-8H3,(H,56,57)(H,58,59)
InChIKey
NUXMXYUOCFBORQ-UHFFFAOYSA-N
Compound name
5-[6-carboxy-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-[(2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

952.4668 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.47408 315.2
[M+Na]+ 975.45602 315.5
[M-H]- 951.45952 311.8
[M+NH4]+ 970.50062 315.2
[M+K]+ 991.42996 310.9
[M+H-H2O]+ 935.46406 311.6
[M+HCOO]- 997.46500 315.6
[M+CH3COO]- 1011.4807 317.7
[M+Na-2H]- 973.44147 335.8
[M]+ 952.46625 319.3
[M]- 952.46735 319.3
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

patents stripe