PubChemLite - Chembl194688 (C17H30N8O6)

Structural Information

Molecular Formula

SMILES

C(CC(COC(=O)NC(CCCN=C(N)N)COC(=O)N)N)CNC1=C(C(=O)C1=O)N

InChI

InChI=1S/C17H30N8O6/c18-9(3-1-5-23-12-11(19)13(26)14(12)27)7-31-17(29)25-10(8-30-16(22)28)4-2-6-24-15(20)21/h9-10,23H,1-8,18-19H2,(H2,22,28)(H,25,29)(H4,20,21,24)

InChIKey

PEGYFBWVNPWQBS-UHFFFAOYSA-N

Compound name

[2-amino-5-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]pentyl] N-[1-carbamoyloxy-5-(diaminomethylideneamino)pentan-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]+	443.23610	219.7
[M+Na]+	465.21804	215.0
[M-H]-	441.22154	220.5
[M+NH4]+	460.26264	195.0
[M+K]+	481.19198	221.3
[M+H-H2O]+	425.22608	199.0
[M+HCOO]-	487.22702	190.1
[M+CH3COO]-	501.24267	256.0
[M+Na-2H]-	463.20349	210.2
[M]+	442.22827	224.1
[M]-	442.22937	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.23610

219.7

[M+Na]+

465.21804

215.0

[M-H]-

441.22154

220.5

[M+NH4]+

460.26264

195.0

[M+K]+

481.19198

221.3

[M+H-H2O]+

425.22608

199.0

[M+HCOO]-

487.22702

190.1

[M+CH3COO]-

501.24267

256.0

[M+Na-2H]-

463.20349

210.2

[M]+

442.22827

224.1

[M]-

442.22937

224.1

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

Chembl194688

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe