PubChemLite - Z-phe-met-oh (C22H26N2O5S)

Structural Information

Molecular Formula

SMILES

CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C22H26N2O5S/c1-30-13-12-18(21(26)27)23-20(25)19(14-16-8-4-2-5-9-16)24-22(28)29-15-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3,(H,23,25)(H,24,28)(H,26,27)/t18-,19-/m0/s1

InChIKey

VXEXZNQIPZLQBX-OALUTQOASA-N

Compound name

(2S)-4-methylsulfanyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic 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]+	431.16353	203.3
[M+Na]+	453.14547	202.7
[M-H]-	429.14897	206.5
[M+NH4]+	448.19007	210.6
[M+K]+	469.11941	199.4
[M+H-H2O]+	413.15351	193.7
[M+HCOO]-	475.15445	216.6
[M+CH3COO]-	489.17010	227.4
[M+Na-2H]-	451.13092	200.5
[M]+	430.15570	205.5
[M]-	430.15680	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.16353

203.3

[M+Na]+

453.14547

202.7

[M-H]-

429.14897

206.5

[M+NH4]+

448.19007

210.6

[M+K]+

469.11941

199.4

[M+H-H2O]+

413.15351

193.7

[M+HCOO]-

475.15445

216.6

[M+CH3COO]-

489.17010

227.4

[M+Na-2H]-

451.13092

200.5

[M]+

430.15570

205.5

[M]-

430.15680

205.5

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

Z-phe-met-oh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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