PubChemLite - Tak-925 (C21H32N2O5S)

Structural Information

Molecular Formula

SMILES

COC(=O)N1CCC[C@@H]([C@@H]1COC2CCC(CC2)C3=CC=CC=C3)NS(=O)(=O)C

InChI

InChI=1S/C21H32N2O5S/c1-27-21(24)23-14-6-9-19(22-29(2,25)26)20(23)15-28-18-12-10-17(11-13-18)16-7-4-3-5-8-16/h3-5,7-8,17-20,22H,6,9-15H2,1-2H3/t17?,18?,19-,20-/m0/s1

InChIKey

UXZAJSZFFARTEI-GUMHCPJTSA-N

Compound name

methyl (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate

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]+	425.21048	199.3
[M+Na]+	447.19242	200.0
[M-H]-	423.19592	205.1
[M+NH4]+	442.23702	207.0
[M+K]+	463.16636	196.7
[M+H-H2O]+	407.20046	189.7
[M+HCOO]-	469.20140	207.7
[M+CH3COO]-	483.21705	224.3
[M+Na-2H]-	445.17787	197.5
[M]+	424.20265	196.7
[M]-	424.20375	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.21048

199.3

[M+Na]+

447.19242

200.0

[M-H]-

423.19592

205.1

[M+NH4]+

442.23702

207.0

[M+K]+

463.16636

196.7

[M+H-H2O]+

407.20046

189.7

[M+HCOO]-

469.20140

207.7

[M+CH3COO]-

483.21705

224.3

[M+Na-2H]-

445.17787

197.5

[M]+

424.20265

196.7

[M]-

424.20375

196.7

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

Tak-925

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe