397849-98-8 (C21H31NO2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H]2CN2[C@H](C)C3=CC=CC=C3)C(C)C

InChI

InChI=1S/C21H31NO2/c1-14(2)18-11-10-15(3)12-20(18)24-21(23)19-13-22(19)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-20H,10-13H2,1-4H3/t15-,16-,18+,19-,20-,22?/m1/s1

InChIKey

BLLGOPLLCDRJQD-NIPOPRQDSA-N

Compound name

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-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]+	330.242746	179.9
[M+Na]+	352.224688	184.5
[M-H]-	328.228194	187.5
[M+NH4]+	347.269293	187.7
[M+K]+	368.198628	180.8
[M+H-H2O]+	312.232730	171.1
[M+HCOO]-	374.233671	194.8
[M+CH3COO]-	388.249321	215.6
[M+Na-2H]-	350.210136	176.6
[M]+	329.23492142	180.3
[M]-	329.23601858	180.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.242746

179.9

[M+Na]+

352.224688

184.5

[M-H]-

328.228194

187.5

[M+NH4]+

347.269293

187.7

[M+K]+

368.198628

180.8

[M+H-H2O]+

312.232730

171.1

[M+HCOO]-

374.233671

194.8

[M+CH3COO]-

388.249321

215.6

[M+Na-2H]-

350.210136

176.6

[M]+

329.23492142

180.3

[M]-

329.23601858

180.3

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

397849-98-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe