CID 12115739

Estrogen

Structural Information

Molecular Formula

C₂₁H₂₆O₂

SMILES

CC#CC1(CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C)O

InChI

InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h5,7,13,17-19,22-23H,4,6,8-9,11-12H2,1-2H3

InChIKey

GJUHUIXJLZINMA-UHFFFAOYSA-N

Compound name

13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 5
References: 4
Patents: 310.19327 Da
Monoisotopic Mass: 4.2
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]+	311.200546	182.1
[M+Na]+	333.182488	193.6
[M-H]-	309.185994	183.8
[M+NH4]+	328.227093	202.6
[M+K]+	349.156428	179.5
[M+H-H2O]+	293.190530	171.1
[M+HCOO]-	355.191471	188.6
[M+CH3COO]-	369.207121	190.2
[M+Na-2H]-	331.167936	182.7
[M]+	310.19272142	172.2
[M]-	310.19381858	172.2

Literature stripe

literature stripe

Patent stripe

patents stripe