PubChemLite - 126320-56-7 (C34H68N8O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)CN1CCCN(CCN(CCCN(CC1)CC(=O)N(CC)CC)CC(=O)N(CC)CC)CC(=O)N(CC)CC

InChI

InChI=1S/C34H68N8O4/c1-9-39(10-2)31(43)27-35-19-17-20-37(29-33(45)41(13-5)14-6)25-26-38(30-34(46)42(15-7)16-8)22-18-21-36(24-23-35)28-32(44)40(11-3)12-4/h9-30H2,1-8H3

InChIKey

JKQNZLKTODZGSY-UHFFFAOYSA-N

Compound name

N,N-diethyl-2-[4,8,11-tris[2-(diethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide

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]+	653.54368	259.7
[M+Na]+	675.52562	252.7
[M-H]-	651.52912	258.7
[M+NH4]+	670.57022	278.0
[M+K]+	691.49956	254.9
[M+H-H2O]+	635.53366	251.0
[M+HCOO]-	697.53460	262.0
[M+CH3COO]-	711.55025	287.3
[M+Na-2H]-	673.51107	247.6
[M]+	652.53585	259.8
[M]-	652.53695	259.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.54368

259.7

[M+Na]+

675.52562

252.7

[M-H]-

651.52912

258.7

[M+NH4]+

670.57022

278.0

[M+K]+

691.49956

254.9

[M+H-H2O]+

635.53366

251.0

[M+HCOO]-

697.53460

262.0

[M+CH3COO]-

711.55025

287.3

[M+Na-2H]-

673.51107

247.6

[M]+

652.53585

259.8

[M]-

652.53695

259.8

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

126320-56-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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