PubChemLite - Sparc (C20H36N8O5)

Structural Information

Molecular Formula

SMILES

C1=C(NC=N1)CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)CNC(=O)C(CCCCN)N

InChI

InChI=1S/C20H36N8O5/c21-7-3-1-5-14(23)18(30)25-11-17(29)27-16(9-13-10-24-12-26-13)19(31)28-15(20(32)33)6-2-4-8-22/h10,12,14-16H,1-9,11,21-23H2,(H,24,26)(H,25,30)(H,27,29)(H,28,31)(H,32,33)

InChIKey

VHFZVZMBXJOMKA-UHFFFAOYSA-N

Compound name

6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

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]+	469.28813	206.8
[M+Na]+	491.27007	201.9
[M-H]-	467.27357	202.9
[M+NH4]+	486.31467	209.0
[M+K]+	507.24401	202.2
[M+H-H2O]+	451.27811	195.7
[M+HCOO]-	513.27905	222.4
[M+CH3COO]-	527.29470	247.5
[M+Na-2H]-	489.25552	200.2
[M]+	468.28030	200.8
[M]-	468.28140	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.28813

206.8

[M+Na]+

491.27007

201.9

[M-H]-

467.27357

202.9

[M+NH4]+

486.31467

209.0

[M+K]+

507.24401

202.2

[M+H-H2O]+

451.27811

195.7

[M+HCOO]-

513.27905

222.4

[M+CH3COO]-

527.29470

247.5

[M+Na-2H]-

489.25552

200.2

[M]+

468.28030

200.8

[M]-

468.28140

200.8

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

Sparc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe