CID 13878337

Phytolaccoside f

Structural Information

Molecular Formula
C48H76O19
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(COC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C(=O)OC)C(=O)O)C)C)C)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C48H76O19/c1-22-30(52)33(55)35(57)38(63-22)66-37-34(56)32(54)26(19-49)64-40(37)67-36-31(53)25(51)20-62-39(36)65-29-11-12-44(3)27(45(29,4)21-50)10-13-47(6)28(44)9-8-23-24-18-43(2,42(60)61-7)14-16-48(24,41(58)59)17-15-46(23,47)5/h8,22,24-40,49-57H,9-21H2,1-7H3,(H,58,59)
InChIKey
GSUHSCPABMCWMK-UHFFFAOYSA-N
Compound name
10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

956.4981 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.50538 300.0
[M+Na]+ 979.48732 296.1
[M+NH4]+ 974.53192 298.4
[M+K]+ 995.46126 304.3
[M-H]- 955.49082 292.9
[M+Na-2H]- 977.47277 317.7
[M]+ 956.49755 297.3
[M]- 956.49865 297.3
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