Ns00133545 (C20H23ClO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4Cl)O

InChI

InChI=1S/C20H23ClO2/c1-3-20(23)11-9-16-14-4-5-15-12(6-7-17(22)18(15)21)13(14)8-10-19(16,20)2/h1,6-7,13-14,16,22-23H,4-5,8-11H2,2H3/t13-,14-,16+,19+,20+/m1/s1

InChIKey

OOIVVMYMQFWSGZ-RXUQYVRZSA-N

Compound name

(8R,9S,13S,14S,17R)-4-chloro-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

Related CIDs

2D Structure

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]+	331.145946	183.3
[M+Na]+	353.127888	196.8
[M-H]-	329.131394	185.3
[M+NH4]+	348.172493	204.1
[M+K]+	369.101828	181.6
[M+H-H2O]+	313.135930	173.6
[M+HCOO]-	375.136871	186.2
[M+CH3COO]-	389.152521	191.8
[M+Na-2H]-	351.113336	183.6
[M]+	330.13812142	175.5
[M]-	330.13921858	175.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.145946

183.3

[M+Na]+

353.127888

196.8

[M-H]-

329.131394

185.3

[M+NH4]+

348.172493

204.1

[M+K]+

369.101828

181.6

[M+H-H2O]+

313.135930

173.6

[M+HCOO]-

375.136871

186.2

[M+CH3COO]-

389.152521

191.8

[M+Na-2H]-

351.113336

183.6

[M]+

330.13812142

175.5

[M]-

330.13921858

175.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00133545

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe