PubChemLite - Z-phe-arg (C23H29N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H29N5O5/c24-22(25)26-13-7-12-18(21(30)31)27-20(29)19(14-16-8-3-1-4-9-16)28-23(32)33-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,27,29)(H,28,32)(H,30,31)(H4,24,25,26)/t18-,19-/m0/s1

InChIKey

XHGIWCXAACQYGK-OALUTQOASA-N

Compound name

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic 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]+	456.22414	208.1
[M+Na]+	478.20608	205.1
[M-H]-	454.20958	211.8
[M+NH4]+	473.25068	212.9
[M+K]+	494.18002	204.4
[M+H-H2O]+	438.21412	197.0
[M+HCOO]-	500.21506	228.9
[M+CH3COO]-	514.23071	244.4
[M+Na-2H]-	476.19153	205.3
[M]+	455.21631	204.8
[M]-	455.21741	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.22414

208.1

[M+Na]+

478.20608

205.1

[M-H]-

454.20958

211.8

[M+NH4]+

473.25068

212.9

[M+K]+

494.18002

204.4

[M+H-H2O]+

438.21412

197.0

[M+HCOO]-

500.21506

228.9

[M+CH3COO]-

514.23071

244.4

[M+Na-2H]-

476.19153

205.3

[M]+

455.21631

204.8

[M]-

455.21741

204.8

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

Z-phe-arg

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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