Nnon-co-val-phe-h (C24H38N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H38N2O3/c1-4-5-6-7-8-9-13-16-22(28)26-23(19(2)3)24(29)25-21(18-27)17-20-14-11-10-12-15-20/h10-12,14-15,18-19,21,23H,4-9,13,16-17H2,1-3H3,(H,25,29)(H,26,28)/t21-,23-/m0/s1

InChIKey

ACALSWRHTCVTTN-GMAHTHKFSA-N

Compound name

N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]decanamide

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]+	403.295516	208.2
[M+Na]+	425.277458	206.8
[M-H]-	401.280964	209.0
[M+NH4]+	420.322063	217.6
[M+K]+	441.251398	203.9
[M+H-H2O]+	385.285500	198.9
[M+HCOO]-	447.286441	225.9
[M+CH3COO]-	461.302091	232.6
[M+Na-2H]-	423.262906	202.8
[M]+	402.28769142	210.7
[M]-	402.28878858	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.295516

208.2

[M+Na]+

425.277458

206.8

[M-H]-

401.280964

209.0

[M+NH4]+

420.322063

217.6

[M+K]+

441.251398

203.9

[M+H-H2O]+

385.285500

198.9

[M+HCOO]-

447.286441

225.9

[M+CH3COO]-

461.302091

232.6

[M+Na-2H]-

423.262906

202.8

[M]+

402.28769142

210.7

[M]-

402.28878858

210.7

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

Nnon-co-val-phe-h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe