CID 124378

Ncgc00248706-01

Structural Information

Molecular Formula
C44H70O23
SMILES
C[C@@]12CCC[C@@]([C@H]1CCC34[C@H]2CC(C(C3)C(=C)C4)O[C@H]5[C@@H](C([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)OC8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
InChI
InChI=1S/C44H70O23/c1-16-10-44-8-5-23-42(2,6-4-7-43(23,3)41(59)67-39-34(58)31(55)27(51)21(14-47)63-39)24(44)9-18(17(16)11-44)60-40-36(66-38-33(57)30(54)26(50)20(13-46)62-38)35(28(52)22(15-48)64-40)65-37-32(56)29(53)25(49)19(12-45)61-37/h17-40,45-58H,1,4-15H2,2-3H3/t17?,18?,19-,20-,21-,22-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35?,36-,37+,38+,39?,40-,42-,43-,44?/m1/s1
InChIKey
CHSPVGNDBQFQNR-VECHAMHWSA-N
Compound name
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4S,5R,9S,10R)-12-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

966.4308 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.438076 295.6
[M+Na]+ 989.420018 295.3
[M-H]- 965.423524 290.8
[M+NH4]+ 984.464623 295.4
[M+K]+ 1005.393958 296.8
[M+H-H2O]+ 949.428060 293.5
[M+HCOO]- 1011.429001 296.0
[M+CH3COO]- 1025.444651 298.5
[M+Na-2H]- 987.405466 319.6
[M]+ 966.43025142 293.8
[M]- 966.43134858 293.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.