PubChemLite - Androstan-3-one-3-oxo-2cn deriv. (C22H29NO4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CCC2[C@@]1(CCC3C2CC[C@]45[C@@]3(CC(C(=O)[C@H]4O5)C#N)C)C

InChI

InChI=1S/C22H29NO4/c1-12(24)26-17-5-4-15-14-6-9-22-19(27-22)18(25)13(11-23)10-21(22,3)16(14)7-8-20(15,17)2/h13-17,19H,4-10H2,1-3H3/t13?,14?,15?,16?,17-,19+,20-,21+,22+/m0/s1

InChIKey

ZBTXSCNVEPQBSY-PWITVDBJSA-N

Compound name

[(2R,6S,8S,15S,16S)-4-cyano-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate

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]+	372.21694	184.1
[M+Na]+	394.19888	200.3
[M-H]-	370.20238	192.2
[M+NH4]+	389.24348	201.6
[M+K]+	410.17282	188.0
[M+H-H2O]+	354.20692	176.6
[M+HCOO]-	416.20786	190.2
[M+CH3COO]-	430.22351	193.9
[M+Na-2H]-	392.18433	187.1
[M]+	371.20911	182.7
[M]-	371.21021	182.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.21694

184.1

[M+Na]+

394.19888

200.3

[M-H]-

370.20238

192.2

[M+NH4]+

389.24348

201.6

[M+K]+

410.17282

188.0

[M+H-H2O]+

354.20692

176.6

[M+HCOO]-

416.20786

190.2

[M+CH3COO]-

430.22351

193.9

[M+Na-2H]-

392.18433

187.1

[M]+

371.20911

182.7

[M]-

371.21021

182.7

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

Androstan-3-one-3-oxo-2cn deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe