PubChemLite - Tetraxetan (C16H28N4O8)

Structural Information

Molecular Formula

SMILES

C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)

InChIKey

WDLRUFUQRNWCPK-UHFFFAOYSA-N

Compound name

2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]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]+	405.19798	189.0
[M+Na]+	427.17992	189.4
[M-H]-	403.18342	179.0
[M+NH4]+	422.22452	188.0
[M+K]+	443.15386	188.7
[M+H-H2O]+	387.18796	183.6
[M+HCOO]-	449.18890	191.6
[M+CH3COO]-	463.20455	209.4
[M+Na-2H]-	425.16537	182.4
[M]+	404.19015	181.2
[M]-	404.19125	181.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.19798

189.0

[M+Na]+

427.17992

189.4

[M-H]-

403.18342

179.0

[M+NH4]+

422.22452

188.0

[M+K]+

443.15386

188.7

[M+H-H2O]+

387.18796

183.6

[M+HCOO]-

449.18890

191.6

[M+CH3COO]-

463.20455

209.4

[M+Na-2H]-

425.16537

182.4

[M]+

404.19015

181.2

[M]-

404.19125

181.2

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

Tetraxetan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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