CID 177652826

Chembl5571212

Structural Information

Molecular Formula
C29H42O5
SMILES
C[C@H](/C=C/[C@H](CO)C(C)(C)O)[C@H]1C[C@@H](C2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3C[C@H]([C@]12C)O)C)OC
InChI
InChI=1S/C29H42O5/c1-17(7-8-19(16-30)27(2,3)33)22-14-24(34-6)26-21-10-9-18-13-20(31)11-12-28(18,4)23(21)15-25(32)29(22,26)5/h7-10,13,17,19,22-25,30,32-33H,11-12,14-16H2,1-6H3/b8-7+/t17-,19-,22-,23+,24+,25-,28+,29+/m1/s1
InChIKey
GVDSXMOKMZRMLU-AEESWVPQSA-N
Compound name
(9R,10R,12R,13R,15S,17R)-12-hydroxy-17-[(E,2R,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-15-methoxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.30322 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.31050 218.8
[M+Na]+ 493.29244 222.0
[M-H]- 469.29594 218.8
[M+NH4]+ 488.33704 233.8
[M+K]+ 509.26638 216.7
[M+H-H2O]+ 453.30048 214.4
[M+HCOO]- 515.30142 221.6
[M+CH3COO]- 529.31707 235.7
[M+Na-2H]- 491.27789 215.4
[M]+ 470.30267 217.1
[M]- 470.30377 217.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.