31373-65-6 (C21H27N5O5)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)C2=CC=CC=C2

InChI

InChI=1S/C21H27N5O5/c1-13(2)8-17(21(30)31)26-20(29)16(9-15-10-22-12-24-15)25-18(27)11-23-19(28)14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H,22,24)(H,23,28)(H,25,27)(H,26,29)(H,30,31)/t16-,17-/m0/s1

InChIKey

AAXWBCKQYLBQKY-IRXDYDNUSA-N

Compound name

(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic 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]+	430.208506	201.0
[M+Na]+	452.190448	199.2
[M-H]-	428.193954	201.7
[M+NH4]+	447.235053	205.9
[M+K]+	468.164388	197.8
[M+H-H2O]+	412.198490	190.9
[M+HCOO]-	474.199431	216.3
[M+CH3COO]-	488.215081	230.8
[M+Na-2H]-	450.175896	196.9
[M]+	429.20068142	198.3
[M]-	429.20177858	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.208506

201.0

[M+Na]+

452.190448

199.2

[M-H]-

428.193954

201.7

[M+NH4]+

447.235053

205.9

[M+K]+

468.164388

197.8

[M+H-H2O]+

412.198490

190.9

[M+HCOO]-

474.199431

216.3

[M+CH3COO]-

488.215081

230.8

[M+Na-2H]-

450.175896

196.9

[M]+

429.20068142

198.3

[M]-

429.20177858

198.3

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

31373-65-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe