CID 177642613

Chembl5593214

Structural Information

Molecular Formula
C28H38O5
SMILES
C[C@H](/C=C/[C@H](CO)C(C)(C)O)[C@H]1CC(=O)C2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3C[C@H]([C@]12C)O)C
InChI
InChI=1S/C28H38O5/c1-16(6-7-18(15-29)26(2,3)33)21-13-23(31)25-20-9-8-17-12-19(30)10-11-27(17,4)22(20)14-24(32)28(21,25)5/h6-9,12,16,18,21-22,24,29,32-33H,10-11,13-15H2,1-5H3/b7-6+/t16-,18-,21-,22+,24-,27+,28+/m1/s1
InChIKey
XKTKUEKGBQVLAL-VWIKFUJUSA-N
Compound name
(9R,10R,12R,13R,17R)-12-hydroxy-17-[(E,2R,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,16,17-hexahydro-1H-cyclopenta[a]phenanthrene-3,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.2719 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.27918 213.1
[M+Na]+ 477.26112 217.1
[M-H]- 453.26462 213.3
[M+NH4]+ 472.30572 228.7
[M+K]+ 493.23506 211.3
[M+H-H2O]+ 437.26916 209.0
[M+HCOO]- 499.27010 216.5
[M+CH3COO]- 513.28575 232.2
[M+Na-2H]- 475.24657 210.3
[M]+ 454.27135 210.5
[M]- 454.27245 210.5
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.