PubChemLite - Trap (C18H36N3O12P3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN(CCN1CP(=O)(CCC(=O)O)O)CP(=O)(CCC(=O)O)O)CP(=O)(CCC(=O)O)O

InChI

InChI=1S/C18H36N3O12P3/c22-16(23)1-10-34(28,29)13-19-4-6-20(14-35(30,31)11-2-17(24)25)8-9-21(7-5-19)15-36(32,33)12-3-18(26)27/h1-15H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)

InChIKey

YAMHLBFZUOLXGL-UHFFFAOYSA-N

Compound name

3-[[4,7-bis[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic 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]+	580.15848	227.1
[M+Na]+	602.14042	226.4
[M-H]-	578.14392	225.8
[M+NH4]+	597.18502	225.9
[M+K]+	618.11436	224.2
[M+H-H2O]+	562.14846	217.4
[M+HCOO]-	624.14940	225.9
[M+CH3COO]-	638.16505	225.8
[M+Na-2H]-	600.12587	225.2
[M]+	579.15065	225.7
[M]-	579.15175	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.15848

227.1

[M+Na]+

602.14042

226.4

[M-H]-

578.14392

225.8

[M+NH4]+

597.18502

225.9

[M+K]+

618.11436

224.2

[M+H-H2O]+

562.14846

217.4

[M+HCOO]-

624.14940

225.9

[M+CH3COO]-

638.16505

225.8

[M+Na-2H]-

600.12587

225.2

[M]+

579.15065

225.7

[M]-

579.15175

225.7

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

Trap

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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