CID 227842

Mls002638718

Structural Information

Molecular Formula
C21H28O3
SMILES
CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)C=CC34C
InChI
InChI=1S/C21H28O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h7,9,11,15-18,22H,3-6,8,10,12H2,1-2H3
InChIKey
ZDYFFPNLCUDFDB-UHFFFAOYSA-N
Compound name
17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

328.20386 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.21114 181.3
[M+Na]+ 351.19308 190.4
[M+NH4]+ 346.23768 192.9
[M+K]+ 367.16702 181.3
[M-H]- 327.19658 183.1
[M+Na-2H]- 349.17853 183.5
[M]+ 328.20331 183.2
[M]- 328.20441 183.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.