PubChemLite - 64967-39-1 (C20H21N3O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)NCC(=O)O)NC(=O)/C=C/C2=CC=CO2

InChI

InChI=1S/C20H21N3O6/c24-17(9-8-15-7-4-10-29-15)23-16(11-14-5-2-1-3-6-14)20(28)22-12-18(25)21-13-19(26)27/h1-10,16H,11-13H2,(H,21,25)(H,22,28)(H,23,24)(H,26,27)/b9-8+/t16-/m0/s1

InChIKey

ZDLZKMDMBBMJLI-FDMDGMSGSA-N

Compound name

2-[[2-[[(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic 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	196.1
[M+Na]+	422.13226	196.1
[M-H]-	398.13576	201.0
[M+NH4]+	417.17686	204.2
[M+K]+	438.10620	195.0
[M+H-H2O]+	382.14030	186.8
[M+HCOO]-	444.14124	216.9
[M+CH3COO]-	458.15689	223.9
[M+Na-2H]-	420.11771	194.8
[M]+	399.14249	196.0
[M]-	399.14359	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.15032

196.1

[M+Na]+

422.13226

196.1

[M-H]-

398.13576

201.0

[M+NH4]+

417.17686

204.2

[M+K]+

438.10620

195.0

[M+H-H2O]+

382.14030

186.8

[M+HCOO]-

444.14124

216.9

[M+CH3COO]-

458.15689

223.9

[M+Na-2H]-

420.11771

194.8

[M]+

399.14249

196.0

[M]-

399.14359

196.0

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

64967-39-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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