PubChemLite - Dtpa-bma (C16H29N5O8)

Structural Information

Molecular Formula

SMILES

CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)

InChIKey

RZESKRXOCXWCFX-UHFFFAOYSA-N

Compound name

2-[bis[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetic 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]+	420.20888	210.9
[M+Na]+	442.19082	226.6
[M-H]-	418.19432	225.8
[M+NH4]+	437.23542	221.4
[M+K]+	458.16476	216.9
[M+H-H2O]+	402.19886	212.5
[M+HCOO]-	464.19980	202.6
[M+CH3COO]-	478.21545	241.7
[M+Na-2H]-	440.17627	205.3
[M]+	419.20105	201.1
[M]-	419.20215	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.20888

210.9

[M+Na]+

442.19082

226.6

[M-H]-

418.19432

225.8

[M+NH4]+

437.23542

221.4

[M+K]+

458.16476

216.9

[M+H-H2O]+

402.19886

212.5

[M+HCOO]-

464.19980

202.6

[M+CH3COO]-

478.21545

241.7

[M+Na-2H]-

440.17627

205.3

[M]+

419.20105

201.1

[M]-

419.20215

201.1

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

Dtpa-bma

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe