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
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 |