CID 89195

19669-65-9

Structural Information

Molecular Formula

C₂₂H₃₂O₃

SMILES

CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(C4)(OC)OC

InChI

InChI=1S/C22H32O3/c1-5-21(23)12-10-19-18-7-6-15-14-22(24-3,25-4)13-9-16(15)17(18)8-11-20(19,21)2/h1,17-19,23H,6-14H2,2-4H3

InChIKey

MSUVOSKVTATSHE-UHFFFAOYSA-N

Compound name

17-ethynyl-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 344.23514 Da
Monoisotopic Mass: 2.8
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]+	345.242416	187.1
[M+Na]+	367.224358	197.9
[M-H]-	343.227864	189.5
[M+NH4]+	362.268963	208.5
[M+K]+	383.198298	184.5
[M+H-H2O]+	327.232400	176.0
[M+HCOO]-	389.233341	192.2
[M+CH3COO]-	403.248991	194.8
[M+Na-2H]-	365.209806	187.5
[M]+	344.23459142	178.4
[M]-	344.23568858	178.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.