CID 177653601

Chembl5572562

Structural Information

Molecular Formula
C28H40O5
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)O
InChI
InChI=1S/C28H40O5/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/h6-9,12,16,18,21-24,29,31-33H,10-11,13-15H2,1-5H3/b7-6+/t16-,18-,21-,22+,23+,24-,27+,28+/m1/s1
InChIKey
XJROYMDLDCJXJR-VPIWMDLGSA-N
Compound name
(9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-17-[(E,2R,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-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

456.28757 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.29485 214.9
[M+Na]+ 479.27679 218.2
[M-H]- 455.28029 213.8
[M+NH4]+ 474.32139 229.9
[M+K]+ 495.25073 212.4
[M+H-H2O]+ 439.28483 211.1
[M+HCOO]- 501.28577 216.6
[M+CH3COO]- 515.30142 230.9
[M+Na-2H]- 477.26224 211.7
[M]+ 456.28702 211.3
[M]- 456.28812 211.3
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.