87420-38-0 (C22H32N2O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N[C@@H](CCC2=CC=CC=C2)C(=O)OCC

InChI

InChI=1S/C22H32N2O5/c1-4-28-21(26)18(14-13-17-10-7-6-8-11-17)23-16(3)20(25)24-15-9-12-19(24)22(27)29-5-2/h6-8,10-11,16,18-19,23H,4-5,9,12-15H2,1-3H3/t16-,18-,19-/m0/s1

InChIKey

NNTZCVNBFRUGPA-WDSOQIARSA-N

Compound name

ethyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-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]+	405.238376	200.8
[M+Na]+	427.220318	200.8
[M-H]-	403.223824	204.4
[M+NH4]+	422.264923	210.7
[M+K]+	443.194258	199.6
[M+H-H2O]+	387.228360	191.7
[M+HCOO]-	449.229301	216.7
[M+CH3COO]-	463.244951	225.4
[M+Na-2H]-	425.205766	194.7
[M]+	404.23055142	202.5
[M]-	404.23164858	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.238376

200.8

[M+Na]+

427.220318

200.8

[M-H]-

403.223824

204.4

[M+NH4]+

422.264923

210.7

[M+K]+

443.194258

199.6

[M+H-H2O]+

387.228360

191.7

[M+HCOO]-

449.229301

216.7

[M+CH3COO]-

463.244951

225.4

[M+Na-2H]-

425.205766

194.7

[M]+

404.23055142

202.5

[M]-

404.23164858

202.5

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

87420-38-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe