PubChemLite - Asp-asp-phe (C17H21N3O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H21N3O8/c18-10(7-13(21)22)15(25)19-11(8-14(23)24)16(26)20-12(17(27)28)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8,18H2,(H,19,25)(H,20,26)(H,21,22)(H,23,24)(H,27,28)/t10-,11-,12-/m0/s1

InChIKey

SVFOIXMRMLROHO-SRVKXCTJSA-N

Compound name

(3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic 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]+	396.14015	188.5
[M+Na]+	418.12209	186.8
[M-H]-	394.12559	186.1
[M+NH4]+	413.16669	194.4
[M+K]+	434.09603	188.0
[M+H-H2O]+	378.13013	180.1
[M+HCOO]-	440.13107	202.9
[M+CH3COO]-	454.14672	223.7
[M+Na-2H]-	416.10754	182.3
[M]+	395.13232	185.0
[M]-	395.13342	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.14015

188.5

[M+Na]+

418.12209

186.8

[M-H]-

394.12559

186.1

[M+NH4]+

413.16669

194.4

[M+K]+

434.09603

188.0

[M+H-H2O]+

378.13013

180.1

[M+HCOO]-

440.13107

202.9

[M+CH3COO]-

454.14672

223.7

[M+Na-2H]-

416.10754

182.3

[M]+

395.13232

185.0

[M]-

395.13342

185.0

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

Asp-asp-phe

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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