CID 14833616

D24clg31oo

Structural Information

Molecular Formula
C21H30O4
SMILES
C[C@@]1(CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)C(=C[C@]34C)CO)O)C)O
InChI
InChI=1S/C21H30O4/c1-19-9-12(11-22)16(23)8-13(19)4-5-14-15-6-7-21(3,25)20(15,2)10-17(24)18(14)19/h8-9,14-15,17-18,22,24-25H,4-7,10-11H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1
InChIKey
WXBPWNNGZDXSDG-GNIMZFFESA-N
Compound name
(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-2-(hydroxymethyl)-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.21442 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.22170 184.0
[M+Na]+ 369.20364 191.6
[M-H]- 345.20714 185.5
[M+NH4]+ 364.24824 206.5
[M+K]+ 385.17758 185.2
[M+H-H2O]+ 329.21168 179.4
[M+HCOO]- 391.21262 191.6
[M+CH3COO]- 405.22827 192.7
[M+Na-2H]- 367.18909 185.0
[M]+ 346.21387 179.8
[M]- 346.21497 179.8
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.