PubChemLite - Z-val-ala-asp fluoromethyl ketone (C21H28FN3O7)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C21H28FN3O7/c1-12(2)18(25-21(31)32-11-14-7-5-4-6-8-14)20(30)23-13(3)19(29)24-15(9-17(27)28)16(26)10-22/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,25,31)(H,27,28)/t13-,15-,18-/m0/s1

InChIKey

SUUHZYLYARUNIA-YEWWUXTCSA-N

Compound name

(3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic 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]+	454.19841	206.9
[M+Na]+	476.18035	204.7
[M-H]-	452.18385	205.8
[M+NH4]+	471.22495	212.6
[M+K]+	492.15429	206.1
[M+H-H2O]+	436.18839	197.3
[M+HCOO]-	498.18933	196.7
[M+CH3COO]-	512.20498	239.2
[M+Na-2H]-	474.16580	198.9
[M]+	453.19058	206.3
[M]-	453.19168	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.19841

206.9

[M+Na]+

476.18035

204.7

[M-H]-

452.18385

205.8

[M+NH4]+

471.22495

212.6

[M+K]+

492.15429

206.1

[M+H-H2O]+

436.18839

197.3

[M+HCOO]-

498.18933

196.7

[M+CH3COO]-

512.20498

239.2

[M+Na-2H]-

474.16580

198.9

[M]+

453.19058

206.3

[M]-

453.19168

206.3

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

Z-val-ala-asp fluoromethyl ketone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe