PubChemLite - 110044-82-1 (C20H37N3O4)

Structural Information

Molecular Formula

SMILES

CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C

InChI

InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1

InChIKey

FMYKJLXRRQTBOR-BZSNNMDCSA-N

Compound name

(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]pentanamide

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]+	384.28568	202.8
[M+Na]+	406.26762	201.1
[M-H]-	382.27112	217.1
[M+NH4]+	401.31222	219.7
[M+K]+	422.24156	201.7
[M+H-H2O]+	366.27566	195.0
[M+HCOO]-	428.27660	203.8
[M+CH3COO]-	442.29225	233.8
[M+Na-2H]-	404.25307	193.7
[M]+	383.27785	204.6
[M]-	383.27895	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.28568

202.8

[M+Na]+

406.26762

201.1

[M-H]-

382.27112

217.1

[M+NH4]+

401.31222

219.7

[M+K]+

422.24156

201.7

[M+H-H2O]+

366.27566

195.0

[M+HCOO]-

428.27660

203.8

[M+CH3COO]-

442.29225

233.8

[M+Na-2H]-

404.25307

193.7

[M]+

383.27785

204.6

[M]-

383.27895

204.6

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

110044-82-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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