71732-53-1 (C21H22N4O4)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)C=[N+]=[N-])NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C21H22N4O4/c1-15(19(26)13-23-22)24-20(27)18(12-16-8-4-2-5-9-16)25-21(28)29-14-17-10-6-3-7-11-17/h2-11,13,15,18H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-/m0/s1

InChIKey

QMPATRQNERZOMF-YJBOKZPZSA-N

Compound name

benzyl N-[(2S)-1-[[(2S)-4-diazo-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]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	193.9
[M+Na]+	417.153318	193.2
[M-H]-	393.156824	200.0
[M+NH4]+	412.197923	202.4
[M+K]+	433.127258	186.1
[M+H-H2O]+	377.161360	188.0
[M+HCOO]-	439.162301	218.3
[M+CH3COO]-	453.177951	222.5
[M+Na-2H]-	415.138766	196.6
[M]+	394.16355142	190.6
[M]-	394.16464858	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.171376

193.9

[M+Na]+

417.153318

193.2

[M-H]-

393.156824

200.0

[M+NH4]+

412.197923

202.4

[M+K]+

433.127258

186.1

[M+H-H2O]+

377.161360

188.0

[M+HCOO]-

439.162301

218.3

[M+CH3COO]-

453.177951

222.5

[M+Na-2H]-

415.138766

196.6

[M]+

394.16355142

190.6

[M]-

394.16464858

190.6

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

71732-53-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe