CID 155289506

Chebi:167137

Structural Information

Molecular Formula
C36H56O10
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C=O)O
InChI
InChI=1S/C36H56O10/c1-31(2)13-14-36(30(44)46-29-28(43)27(42)26(41)21(17-37)45-29)20(15-31)19-7-8-23-32(3)11-10-24(39)33(4,18-38)22(32)9-12-34(23,5)35(19,6)16-25(36)40/h7,18,20-29,37,39-43H,8-17H2,1-6H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29+,32-,33-,34+,35+,36+/m0/s1
InChIKey
ZVZVUYATPFOSIP-XIOCVSSGSA-N
Compound name
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-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

0
References

0
Patents

648.3873 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.39458 240.1
[M+Na]+ 671.37652 242.4
[M+NH4]+ 666.42112 250.2
[M+K]+ 687.35046 230.4
[M-H]- 647.38002 240.1
[M+Na-2H]- 669.36197 239.9
[M]+ 648.38675 240.8
[M]- 648.38785 240.8
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.