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: 1
Patents: 328.20386 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	329.211136	181.0
[M+Na]+	351.193078	186.4
[M-H]-	327.196584	184.2
[M+NH4]+	346.237683	202.9
[M+K]+	367.167018	180.7
[M+H-H2O]+	311.201120	174.9
[M+HCOO]-	373.202061	190.8
[M+CH3COO]-	387.217711	189.9
[M+Na-2H]-	349.178526	181.0
[M]+	328.20331142	175.8
[M]-	328.20440858	175.8

Literature stripe

literature stripe

Patent stripe

patents stripe