PubChemLite - 5800-34-0 (C20H21N3O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CCCC(=O)O

InChI

InChI=1S/C20H21N3O6/c24-18(7-4-8-19(25)26)22-17(13-14-5-2-1-3-6-14)20(27)21-15-9-11-16(12-10-15)23(28)29/h1-3,5-6,9-12,17H,4,7-8,13H2,(H,21,27)(H,22,24)(H,25,26)/t17-/m0/s1

InChIKey

LFZGBNATHRHOKZ-KRWDZBQOSA-N

Compound name

5-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-5-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]+	400.15032	190.9
[M+Na]+	422.13226	190.7
[M-H]-	398.13576	194.9
[M+NH4]+	417.17686	198.1
[M+K]+	438.10620	184.3
[M+H-H2O]+	382.14030	185.8
[M+HCOO]-	444.14124	212.0
[M+CH3COO]-	458.15689	217.3
[M+Na-2H]-	420.11771	192.7
[M]+	399.14249	188.4
[M]-	399.14359	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.15032

190.9

[M+Na]+

422.13226

190.7

[M-H]-

398.13576

194.9

[M+NH4]+

417.17686

198.1

[M+K]+

438.10620

184.3

[M+H-H2O]+

382.14030

185.8

[M+HCOO]-

444.14124

212.0

[M+CH3COO]-

458.15689

217.3

[M+Na-2H]-

420.11771

192.7

[M]+

399.14249

188.4

[M]-

399.14359

188.4

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

5800-34-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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