CID 177655528

Chembl5570522

Structural Information

Molecular Formula
C28H40O3
SMILES
C[C@H](/C=C/[C@H](CO)C(C)(C)O)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C
InChI
InChI=1S/C28H40O3/c1-18(6-7-20(17-29)26(2,3)31)23-10-11-24-22-9-8-19-16-21(30)12-14-27(19,4)25(22)13-15-28(23,24)5/h6-9,16,18,20,23,25,29,31H,10-15,17H2,1-5H3/b7-6+/t18-,20-,23-,25+,27+,28-/m1/s1
InChIKey
UYQJQSVQOFZQRY-IVTDESACSA-N
Compound name
(9R,10R,13R,17R)-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

424.29776 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.30504 210.7
[M+Na]+ 447.28698 213.6
[M-H]- 423.29048 211.7
[M+NH4]+ 442.33158 228.0
[M+K]+ 463.26092 207.0
[M+H-H2O]+ 407.29502 205.2
[M+HCOO]- 469.29596 215.2
[M+CH3COO]- 483.31161 227.8
[M+Na-2H]- 445.27243 208.0
[M]+ 424.29721 206.4
[M]- 424.29831 206.4
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.