17350-17-3 (C22H24N2O5)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C22H24N2O5/c25-20(23-18(21(26)27)14-16-8-3-1-4-9-16)19-12-7-13-24(19)22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,25)(H,26,27)/t18-,19-/m0/s1

InChIKey

GMUYSWQSSRROPG-OALUTQOASA-N

Compound name

(2S)-3-phenyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid

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]+	397.175796	193.7
[M+Na]+	419.157738	194.3
[M-H]-	395.161244	199.5
[M+NH4]+	414.202343	202.5
[M+K]+	435.131678	191.5
[M+H-H2O]+	379.165780	183.8
[M+HCOO]-	441.166721	210.3
[M+CH3COO]-	455.182371	218.4
[M+Na-2H]-	417.143186	190.6
[M]+	396.16797142	191.4
[M]-	396.16906858	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.175796

193.7

[M+Na]+

419.157738

194.3

[M-H]-

395.161244

199.5

[M+NH4]+

414.202343

202.5

[M+K]+

435.131678

191.5

[M+H-H2O]+

379.165780

183.8

[M+HCOO]-

441.166721

210.3

[M+CH3COO]-

455.182371

218.4

[M+Na-2H]-

417.143186

190.6

[M]+

396.16797142

191.4

[M]-

396.16906858

191.4

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

17350-17-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe