PubChemLite - Chembl196072 (C20H43N9O5)

Structural Information

Molecular Formula

SMILES

C(CCN)C[C@H](COC(=O)N)NC(=O)CN(CCCCN)C(=O)OC[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C20H43N9O5/c21-8-2-1-7-16(14-33-19(26)31)28-17(30)12-29(11-4-3-9-22)20(32)34-13-15(23)6-5-10-27-18(24)25/h15-16H,1-14,21-23H2,(H2,26,31)(H,28,30)(H4,24,25,27)/t15-,16+/m0/s1

InChIKey

OJXGMLMPEHSZDQ-JKSUJKDBSA-N

Compound name

[(2S)-2-amino-5-(diaminomethylideneamino)pentyl] N-(4-aminobutyl)-N-[2-[[(2R)-6-amino-1-carbamoyloxyhexan-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]+	490.34598	209.9
[M+Na]+	512.32792	230.0
[M-H]-	488.33142	225.8
[M+NH4]+	507.37252	211.2
[M+K]+	528.30186	216.8
[M+H-H2O]+	472.33596	206.2
[M+HCOO]-	534.33690	194.2
[M+CH3COO]-	548.35255	267.7
[M+Na-2H]-	510.31337	203.9
[M]+	489.33815	187.5
[M]-	489.33925	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.34598

209.9

[M+Na]+

512.32792

230.0

[M-H]-

488.33142

225.8

[M+NH4]+

507.37252

211.2

[M+K]+

528.30186

216.8

[M+H-H2O]+

472.33596

206.2

[M+HCOO]-

534.33690

194.2

[M+CH3COO]-

548.35255

267.7

[M+Na-2H]-

510.31337

203.9

[M]+

489.33815

187.5

[M]-

489.33925

187.5

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

Chembl196072

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe