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 181.0
[M+Na]+ 351.19308 186.4
[M-H]- 327.19658 184.2
[M+NH4]+ 346.23768 202.9
[M+K]+ 367.16702 180.7
[M+H-H2O]+ 311.20112 174.9
[M+HCOO]- 373.20206 190.8
[M+CH3COO]- 387.21771 189.9
[M+Na-2H]- 349.17853 181.0
[M]+ 328.20331 175.8
[M]- 328.20441 175.8
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

patents stripe