CID 21679441

1807-14-3

Structural Information

Molecular Formula
C21H28O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C
InChI
InChI=1S/C21H28O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h5,8,11,15-17,22,25H,3-4,6-7,9-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
InChIKey
BVAYTJBBDODANA-OBQKJFGGSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-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

1
References

33
Patents

344.19876 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 184.1
[M+Na]+ 367.18798 190.3
[M-H]- 343.19148 186.2
[M+NH4]+ 362.23258 206.6
[M+K]+ 383.16192 184.5
[M+H-H2O]+ 327.19602 178.7
[M+HCOO]- 389.19696 192.4
[M+CH3COO]- 403.21261 209.1
[M+Na-2H]- 365.17343 185.3
[M]+ 344.19821 179.4
[M]- 344.19931 179.4
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.