PubChemLite - 29738-86-1 (C21H22N4O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N

InChI

InChI=1S/C21H22N4O4/c22-20(27)18(10-15-11-23-17-9-5-4-8-16(15)17)25-19(26)12-24-21(28)29-13-14-6-2-1-3-7-14/h1-9,11,18,23H,10,12-13H2,(H2,22,27)(H,24,28)(H,25,26)/t18-/m0/s1

InChIKey

WZILGSLFFWZTOV-SFHVURJKSA-N

Compound name

benzyl N-[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate

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]+	395.17138	190.5
[M+Na]+	417.15332	193.0
[M-H]-	393.15682	194.7
[M+NH4]+	412.19792	200.2
[M+K]+	433.12726	189.3
[M+H-H2O]+	377.16136	181.0
[M+HCOO]-	439.16230	211.5
[M+CH3COO]-	453.17795	224.3
[M+Na-2H]-	415.13877	192.1
[M]+	394.16355	189.9
[M]-	394.16465	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.17138

190.5

[M+Na]+

417.15332

193.0

[M-H]-

393.15682

194.7

[M+NH4]+

412.19792

200.2

[M+K]+

433.12726

189.3

[M+H-H2O]+

377.16136

181.0

[M+HCOO]-

439.16230

211.5

[M+CH3COO]-

453.17795

224.3

[M+Na-2H]-

415.13877

192.1

[M]+

394.16355

189.9

[M]-

394.16465

189.9

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

29738-86-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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