PubChemLite - Hexanoic acid, 6,6',6''-(1,3,5-triazine-2,4,6-triyltriimino)tris- (C21H36N6O6)

Structural Information

Molecular Formula

SMILES

C(CCC(=O)O)CCNC1=NC(=NC(=N1)NCCCCCC(=O)O)NCCCCCC(=O)O

InChI

InChI=1S/C21H36N6O6/c28-16(29)10-4-1-7-13-22-19-25-20(23-14-8-2-5-11-17(30)31)27-21(26-19)24-15-9-3-6-12-18(32)33/h1-15H2,(H,28,29)(H,30,31)(H,32,33)(H3,22,23,24,25,26,27)

InChIKey

BKKWPPMEXIXECW-UHFFFAOYSA-N

Compound name

6-[[4,6-bis(5-carboxypentylamino)-1,3,5-triazin-2-yl]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]+	469.27690	209.0
[M+Na]+	491.25884	208.0
[M-H]-	467.26234	203.1
[M+NH4]+	486.30344	209.6
[M+K]+	507.23278	204.6
[M+H-H2O]+	451.26688	197.8
[M+HCOO]-	513.26782	223.1
[M+CH3COO]-	527.28347	239.3
[M+Na-2H]-	489.24429	207.7
[M]+	468.26907	212.0
[M]-	468.27017	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.27690

209.0

[M+Na]+

491.25884

208.0

[M-H]-

467.26234

203.1

[M+NH4]+

486.30344

209.6

[M+K]+

507.23278

204.6

[M+H-H2O]+

451.26688

197.8

[M+HCOO]-

513.26782

223.1

[M+CH3COO]-

527.28347

239.3

[M+Na-2H]-

489.24429

207.7

[M]+

468.26907

212.0

[M]-

468.27017

212.0

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

Hexanoic acid, 6,6',6''-(1,3,5-triazine-2,4,6-triyltriimino)tris-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe