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 250.4
[M+Na]+ 671.37652 252.8
[M-H]- 647.38002 248.5
[M+NH4]+ 666.42112 260.9
[M+K]+ 687.35046 252.4
[M+H-H2O]+ 631.38456 242.6
[M+HCOO]- 693.38550 236.6
[M+CH3COO]- 707.40115 265.4
[M+Na-2H]- 669.36197 274.0
[M]+ 648.38675 245.5
[M]- 648.38785 245.5
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.