PubChemLite - Fprck (C21H31ClN6O3)

Structural Information

Molecular Formula

SMILES

C1C[C@H](NC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl

InChI

InChI=1S/C21H31ClN6O3/c22-13-18(29)15(8-4-11-26-21(23)24)27-20(31)17(12-14-6-2-1-3-7-14)28-19(30)16-9-5-10-25-16/h1-3,6-7,15-17,25H,4-5,8-13H2,(H,27,31)(H,28,30)(H4,23,24,26)/t15-,16-,17-/m0/s1

InChIKey

HCCRRLVJBLDSLL-ULQDDVLXSA-N

Compound name

(2S)-N-[(2S)-1-[[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

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]+	451.22191	208.0
[M+Na]+	473.20385	205.0
[M-H]-	449.20735	210.6
[M+NH4]+	468.24845	214.7
[M+K]+	489.17779	201.7
[M+H-H2O]+	433.21189	198.5
[M+HCOO]-	495.21283	221.8
[M+CH3COO]-	509.22848	241.1
[M+Na-2H]-	471.18930	202.2
[M]+	450.21408	202.6
[M]-	450.21518	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.22191

208.0

[M+Na]+

473.20385

205.0

[M-H]-

449.20735

210.6

[M+NH4]+

468.24845

214.7

[M+K]+

489.17779

201.7

[M+H-H2O]+

433.21189

198.5

[M+HCOO]-

495.21283

221.8

[M+CH3COO]-

509.22848

241.1

[M+Na-2H]-

471.18930

202.2

[M]+

450.21408

202.6

[M]-

450.21518

202.6

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

Fprck

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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