CID 45783065

Compound np-003490

Structural Information

Molecular Formula
C36H58O12
SMILES
C[C@@]12CCC3[C@@](C1CC=C4[C@]2(CC[C@@]5(C4[C@@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H](C3(CO)CO)O)O)C
InChI
InChI=1S/C36H58O12/c1-31(2)10-12-35(30(46)48-29-26(43)25(42)24(41)20(15-37)47-29)13-11-33(4)18(23(35)28(31)45)6-7-21-32(3)14-19(40)27(44)36(16-38,17-39)22(32)8-9-34(21,33)5/h6,19-29,37-45H,7-17H2,1-5H3/t19-,20-,21?,22?,23?,24-,25+,26-,27+,28+,29+,32-,33-,34-,35+/m1/s1
InChIKey
FSLDBYNJYAUPDI-FIWXFAFXSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

682.3928 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.400076 255.2
[M+Na]+ 705.382018 258.5
[M-H]- 681.385524 249.7
[M+NH4]+ 700.426623 255.1
[M+K]+ 721.355958 247.9
[M+H-H2O]+ 665.390060 244.0
[M+HCOO]- 727.391001 256.8
[M+CH3COO]- 741.406651 260.5
[M+Na-2H]- 703.367466 276.7
[M]+ 682.39225142 257.8
[M]- 682.39334858 257.8
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

No patent data available for this compound.