PubChemLite - Cbz-ile-phe-h (C23H28N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H28N2O4/c1-3-17(2)21(25-23(28)29-16-19-12-8-5-9-13-19)22(27)24-20(15-26)14-18-10-6-4-7-11-18/h4-13,15,17,20-21H,3,14,16H2,1-2H3,(H,24,27)(H,25,28)/t17-,20-,21-/m0/s1

InChIKey

MEMUXFLYMSWMLP-YYWHXJBOSA-N

Compound name

benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]carbamate

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]+	397.21218	199.3
[M+Na]+	419.19412	199.2
[M-H]-	395.19762	204.1
[M+NH4]+	414.23872	208.3
[M+K]+	435.16806	196.9
[M+H-H2O]+	379.20216	189.4
[M+HCOO]-	441.20310	218.9
[M+CH3COO]-	455.21875	227.1
[M+Na-2H]-	417.17957	197.4
[M]+	396.20435	200.1
[M]-	396.20545	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.21218

199.3

[M+Na]+

419.19412

199.2

[M-H]-

395.19762

204.1

[M+NH4]+

414.23872

208.3

[M+K]+

435.16806

196.9

[M+H-H2O]+

379.20216

189.4

[M+HCOO]-

441.20310

218.9

[M+CH3COO]-

455.21875

227.1

[M+Na-2H]-

417.17957

197.4

[M]+

396.20435

200.1

[M]-

396.20545

200.1

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

Cbz-ile-phe-h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe