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]+	395.171376	190.5
[M+Na]+	417.153318	193.0
[M-H]-	393.156824	194.7
[M+NH4]+	412.197923	200.2
[M+K]+	433.127258	189.3
[M+H-H2O]+	377.161360	181.0
[M+HCOO]-	439.162301	211.5
[M+CH3COO]-	453.177951	224.3
[M+Na-2H]-	415.138766	192.1
[M]+	394.16355142	189.9
[M]-	394.16464858	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.171376

190.5

[M+Na]+

417.153318

193.0

[M-H]-

393.156824

194.7

[M+NH4]+

412.197923

200.2

[M+K]+

433.127258

189.3

[M+H-H2O]+

377.161360

181.0

[M+HCOO]-

439.162301

211.5

[M+CH3COO]-

453.177951

224.3

[M+Na-2H]-

415.138766

192.1

[M]+

394.16355142

189.9

[M]-

394.16464858

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

Literature stripe

Patent stripe