PubChemLite - Ppack (C21H31ClN6O3)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=CC=C2)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl

InChI

InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/t15-,16+,17+/m1/s1

InChIKey

KWPACVJPAFGBEQ-IKGGRYGDSA-N

Compound name

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-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	210.0
[M+Na]+	473.20385	208.4
[M-H]-	449.20735	213.8
[M+NH4]+	468.24845	217.5
[M+K]+	489.17779	205.5
[M+H-H2O]+	433.21189	200.6
[M+HCOO]-	495.21283	224.6
[M+CH3COO]-	509.22848	244.0
[M+Na-2H]-	471.18930	202.8
[M]+	450.21408	205.8
[M]-	450.21518	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.22191

210.0

[M+Na]+

473.20385

208.4

[M-H]-

449.20735

213.8

[M+NH4]+

468.24845

217.5

[M+K]+

489.17779

205.5

[M+H-H2O]+

433.21189

200.6

[M+HCOO]-

495.21283

224.6

[M+CH3COO]-

509.22848

244.0

[M+Na-2H]-

471.18930

202.8

[M]+

450.21408

205.8

[M]-

450.21518

205.8

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

Ppack

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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