CID 489945

Chembl451470

Structural Information

Molecular Formula
C36H56O6
SMILES
C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CC(C)(C)C(=O)O)C)C)(C)C)C(=O)O
InChI
InChI=1S/C36H56O6/c1-30(2)16-18-36(29(40)41)19-17-34(8)22(23(36)20-30)10-11-25-33(7)14-13-26(42-27(37)21-31(3,4)28(38)39)32(5,6)24(33)12-15-35(25,34)9/h20,22,24-26H,10-19,21H2,1-9H3,(H,38,39)(H,40,41)/t22-,24+,25-,26+,33+,34-,35-,36+/m1/s1
InChIKey
ORJPWUMIJUWQDR-SCYKBYHXSA-N
Compound name
(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-(3-carboxy-3-methylbutanoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.4077 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.41498 237.1
[M+Na]+ 607.39692 239.1
[M-H]- 583.40042 236.0
[M+NH4]+ 602.44152 253.7
[M+K]+ 623.37086 236.4
[M+H-H2O]+ 567.40496 230.1
[M+HCOO]- 629.40590 229.6
[M+CH3COO]- 643.42155 258.5
[M+Na-2H]- 605.38237 236.6
[M]+ 584.40715 233.2
[M]- 584.40825 233.2
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.