CID 16074530

Chembl377754

Structural Information

Molecular Formula
C36H54O7
SMILES
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C)(C)C(=O)O
InChI
InChI=1S/C36H54O7/c1-30(2,28(39)40)20-26(38)43-25-11-12-34(7)24(31(25,3)4)10-13-36(9)27(34)23(37)18-21-22-19-33(6,29(41)42)15-14-32(22,5)16-17-35(21,36)8/h18,22,24-25,27H,10-17,19-20H2,1-9H3,(H,39,40)(H,41,42)/t22-,24-,25-,27+,32+,33-,34-,35+,36+/m0/s1
InChIKey
KZYGGFKOMZFMNF-CNTYEJSOSA-N
Compound name
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxy-3-methylbutanoyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

598.38696 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.39424 235.8
[M+Na]+ 621.37618 238.5
[M-H]- 597.37968 234.9
[M+NH4]+ 616.42078 251.8
[M+K]+ 637.35012 236.5
[M+H-H2O]+ 581.38422 229.5
[M+HCOO]- 643.38516 228.5
[M+CH3COO]- 657.40081 261.5
[M+Na-2H]- 619.36163 236.0
[M]+ 598.38641 233.2
[M]- 598.38751 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

patents stripe