PubChemLite - Phe-fmdp (C17H21N3O6)

Structural Information

Molecular Formula

SMILES

COC(=O)/C=C/C(=O)NCC(C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N

InChI

InChI=1S/C17H21N3O6/c1-26-15(22)8-7-14(21)19-10-12(18)16(23)20-13(17(24)25)9-11-5-3-2-4-6-11/h2-8,12-13H,9-10,18H2,1H3,(H,19,21)(H,20,23)(H,24,25)/b8-7+/t12?,13-/m0/s1

InChIKey

ZDSAILYUAITBJS-SSJPEIIJSA-N

Compound name

(2S)-2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-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]+	364.15032	185.3
[M+Na]+	386.13226	185.6
[M-H]-	362.13576	185.7
[M+NH4]+	381.17686	194.6
[M+K]+	402.10620	185.0
[M+H-H2O]+	346.14030	176.7
[M+HCOO]-	408.14124	204.4
[M+CH3COO]-	422.15689	219.5
[M+Na-2H]-	384.11771	181.9
[M]+	363.14249	183.7
[M]-	363.14359	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.15032

185.3

[M+Na]+

386.13226

185.6

[M-H]-

362.13576

185.7

[M+NH4]+

381.17686

194.6

[M+K]+

402.10620

185.0

[M+H-H2O]+

346.14030

176.7

[M+HCOO]-

408.14124

204.4

[M+CH3COO]-

422.15689

219.5

[M+Na-2H]-

384.11771

181.9

[M]+

363.14249

183.7

[M]-

363.14359

183.7

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

Phe-fmdp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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