PubChemLite - Chembl493316 (C20H30N6O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30N6O5/c1-13(27)24-15(10-7-11-23-19(21)25-20(31)22-2)17(28)26(3)16(18(29)30)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,24,27)(H,29,30)(H4,21,22,23,25,31)/t15-,16-/m0/s1

InChIKey

NXHZAKRRBAPHDQ-HOTGVXAUSA-N

Compound name

(2S)-2-[[(2S)-2-acetamido-5-[[amino-(methylcarbamoylamino)methylidene]amino]pentanoyl]-methylamino]-3-phenylpropanoic 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]+	435.23506	206.9
[M+Na]+	457.21700	204.0
[M-H]-	433.22050	209.8
[M+NH4]+	452.26160	213.8
[M+K]+	473.19094	206.4
[M+H-H2O]+	417.22504	196.6
[M+HCOO]-	479.22598	228.7
[M+CH3COO]-	493.24163	247.3
[M+Na-2H]-	455.20245	202.0
[M]+	434.22723	205.0
[M]-	434.22833	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.23506

206.9

[M+Na]+

457.21700

204.0

[M-H]-

433.22050

209.8

[M+NH4]+

452.26160

213.8

[M+K]+

473.19094

206.4

[M+H-H2O]+

417.22504

196.6

[M+HCOO]-

479.22598

228.7

[M+CH3COO]-

493.24163

247.3

[M+Na-2H]-

455.20245

202.0

[M]+

434.22723

205.0

[M]-

434.22833

205.0

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

Chembl493316

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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