CID 3011628

Chembl468459

Structural Information

Molecular Formula
C32H48O5
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC(=O)C2=C3CC[C@@H]4[C@@](C3=C[C@@H]([C@]12C)OC(=O)C)(C[C@H]([C@@H](C4(C)C)O)O)C
InChI
InChI=1S/C32H48O5/c1-17(2)18(3)10-11-19(4)22-14-24(34)28-21-12-13-26-30(6,7)29(36)25(35)16-31(26,8)23(21)15-27(32(22,28)9)37-20(5)33/h15,17,19,22,25-27,29,35-36H,3,10-14,16H2,1-2,4-9H3/t19-,22-,25-,26+,27+,29+,31-,32+/m1/s1
InChIKey
FMORTKADOJPDGD-HKTJPLBUSA-N
Compound name
[(2R,3R,5R,10S,12S,13R,17R)-2,3-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-15-oxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

512.35016 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.35744 223.9
[M+Na]+ 535.33938 227.5
[M-H]- 511.34288 224.8
[M+NH4]+ 530.38398 240.1
[M+K]+ 551.31332 222.9
[M+H-H2O]+ 495.34742 220.5
[M+HCOO]- 557.34836 225.3
[M+CH3COO]- 571.36401 249.8
[M+Na-2H]- 533.32483 215.8
[M]+ 512.34961 223.3
[M]- 512.35071 223.3
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.