Phe-ser-his (C18H23N5O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)N

InChI

InChI=1S/C18H23N5O5/c19-13(6-11-4-2-1-3-5-11)16(25)23-15(9-24)17(26)22-14(18(27)28)7-12-8-20-10-21-12/h1-5,8,10,13-15,24H,6-7,9,19H2,(H,20,21)(H,22,26)(H,23,25)(H,27,28)/t13-,14-,15-/m0/s1

InChIKey

ILGCZYGFYQLSDZ-KKUMJFAQSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)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]+	390.177196	188.0
[M+Na]+	412.159138	186.9
[M-H]-	388.162644	187.2
[M+NH4]+	407.203743	193.7
[M+K]+	428.133078	185.1
[M+H-H2O]+	372.167180	178.3
[M+HCOO]-	434.168121	203.0
[M+CH3COO]-	448.183771	220.1
[M+Na-2H]-	410.144586	185.0
[M]+	389.16937142	182.8
[M]-	389.17046858	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.177196

188.0

[M+Na]+

412.159138

186.9

[M-H]-

388.162644

187.2

[M+NH4]+

407.203743

193.7

[M+K]+

428.133078

185.1

[M+H-H2O]+

372.167180

178.3

[M+HCOO]-

434.168121

203.0

[M+CH3COO]-

448.183771

220.1

[M+Na-2H]-

410.144586

185.0

[M]+

389.16937142

182.8

[M]-

389.17046858

182.8

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

Phe-ser-his

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe