CID 177654779

Chembl5564099

Structural Information

Molecular Formula
C28H40O4
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]3C[C@H]([C@]12C)O)C
InChI
InChI=1S/C28H40O4/c1-17(6-7-19(16-29)26(2,3)32)22-10-11-23-21-9-8-18-14-20(30)12-13-27(18,4)24(21)15-25(31)28(22,23)5/h6-9,14,17,19,22,24-25,29,31-32H,10-13,15-16H2,1-5H3/b7-6+/t17-,19-,22-,24+,25-,27+,28-/m1/s1
InChIKey
ARJHNPHOEZEGOG-KITIVPRGSA-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-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

440.29266 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.29994 212.8
[M+Na]+ 463.28188 215.9
[M-H]- 439.28538 212.7
[M+NH4]+ 458.32648 229.0
[M+K]+ 479.25582 209.7
[M+H-H2O]+ 423.28992 208.2
[M+HCOO]- 485.29086 215.9
[M+CH3COO]- 499.30651 229.2
[M+Na-2H]- 461.26733 209.9
[M]+ 440.29211 208.9
[M]- 440.29321 208.9
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.