CID 483528

Chembl499479

Structural Information

Molecular Formula
C36H58O4
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CC(C)(C)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C36H58O4/c1-22-13-18-36(30(38)39)20-19-34(9)24(29(36)23(22)2)11-12-26-33(8)16-15-27(40-28(37)21-31(3,4)5)32(6,7)25(33)14-17-35(26,34)10/h11,22-23,25-27,29H,12-21H2,1-10H3,(H,38,39)/t22-,23+,25+,26-,27+,29+,33+,34-,35-,36+/m1/s1
InChIKey
VAJNXYYJUABAGJ-SQXVXACQSA-N
Compound name
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(3,3-dimethylbutanoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

554.43353 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.44081 234.7
[M+Na]+ 577.42275 236.8
[M-H]- 553.42625 235.2
[M+NH4]+ 572.46735 251.9
[M+K]+ 593.39669 232.5
[M+H-H2O]+ 537.43079 226.2
[M+HCOO]- 599.43173 229.0
[M+CH3COO]- 613.44738 257.1
[M+Na-2H]- 575.40820 232.0
[M]+ 554.43298 229.6
[M]- 554.43408 229.6
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.