18532-06-4 (C24H28N2O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C24H28N2O5/c1-2-30-23(28)20(16-18-10-5-3-6-11-18)25-22(27)21-14-9-15-26(21)24(29)31-17-19-12-7-4-8-13-19/h3-8,10-13,20-21H,2,9,14-17H2,1H3,(H,25,27)/t20-,21-/m0/s1

InChIKey

UXKHJBYWTMMOJN-SFTDATJTSA-N

Compound name

benzyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-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]+	425.207106	203.0
[M+Na]+	447.189048	203.3
[M-H]-	423.192554	209.9
[M+NH4]+	442.233653	211.5
[M+K]+	463.162988	200.8
[M+H-H2O]+	407.197090	192.6
[M+HCOO]-	469.198031	220.5
[M+CH3COO]-	483.213681	225.8
[M+Na-2H]-	445.174496	199.3
[M]+	424.19928142	203.2
[M]-	424.20037858	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.207106

203.0

[M+Na]+

447.189048

203.3

[M-H]-

423.192554

209.9

[M+NH4]+

442.233653

211.5

[M+K]+

463.162988

200.8

[M+H-H2O]+

407.197090

192.6

[M+HCOO]-

469.198031

220.5

[M+CH3COO]-

483.213681

225.8

[M+Na-2H]-

445.174496

199.3

[M]+

424.19928142

203.2

[M]-

424.20037858

203.2

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

18532-06-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe