CID 131752946

Phytolaccoside i

Structural Information

Molecular Formula
C47H74O19
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)O)C(=O)O)C)C)C)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C47H74O19/c1-21-29(51)32(54)34(56)37(62-21)65-36-33(55)31(53)25(18-48)63-39(36)66-35-30(52)24(50)19-61-38(35)64-28-10-11-43(3)26(44(28,4)20-49)9-12-46(6)27(43)8-7-22-23-17-42(2,40(57)58)13-15-47(23,41(59)60)16-14-45(22,46)5/h7,21,23-39,48-56H,8-20H2,1-6H3,(H,57,58)(H,59,60)
InChIKey
ZIGYVPCMVRRVNL-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)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

942.4824 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.48968 297.4
[M+Na]+ 965.47162 293.6
[M+NH4]+ 960.51622 295.9
[M+K]+ 981.44556 301.8
[M-H]- 941.47512 290.3
[M+Na-2H]- 963.45707 315.1
[M]+ 942.48185 294.8
[M]- 942.48295 294.8
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

patents stripe