PubChemLite - Chembl323183 (C20H29NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3C(C1CC[C@@H]2O)CCC4=CC(=O)C(C[C@]34C)C(=O)N

InChI

InChI=1S/C20H29NO3/c1-19-8-7-15-12(14(19)5-6-17(19)23)4-3-11-9-16(22)13(18(21)24)10-20(11,15)2/h9,12-15,17,23H,3-8,10H2,1-2H3,(H2,21,24)/t12?,13?,14?,15?,17-,19-,20-/m0/s1

InChIKey

MFSIYSYTHRKGRF-PCKVGONLSA-N

Compound name

(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxamide

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]+	332.22203	180.0
[M+Na]+	354.20397	185.0
[M-H]-	330.20747	182.6
[M+NH4]+	349.24857	201.3
[M+K]+	370.17791	179.5
[M+H-H2O]+	314.21201	174.6
[M+HCOO]-	376.21295	188.9
[M+CH3COO]-	390.22860	212.8
[M+Na-2H]-	352.18942	178.9
[M]+	331.21420	172.1
[M]-	331.21530	172.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

332.22203

180.0

[M+Na]+

354.20397

185.0

[M-H]-

330.20747

182.6

[M+NH4]+

349.24857

201.3

[M+K]+

370.17791

179.5

[M+H-H2O]+

314.21201

174.6

[M+HCOO]-

376.21295

188.9

[M+CH3COO]-

390.22860

212.8

[M+Na-2H]-

352.18942

178.9

[M]+

331.21420

172.1

[M]-

331.21530

172.1

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

Chembl323183

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe