PubChemLite - Chembl145521 (C35H66N8O2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCCCN1CCCN(CCNCCCNCC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3

InChI

InChI=1S/C35H66N8O2/c1-2-45-35(44)9-3-4-24-41-26-8-27-43(30-23-40-17-6-16-38-21-28-41)32-34-12-10-33(11-13-34)31-42-25-7-18-37-20-19-36-14-5-15-39-22-29-42/h10-13,36-40H,2-9,14-32H2,1H3

InChIKey

VAEKKEOKBZJDMJ-UHFFFAOYSA-N

Compound name

ethyl 5-[11-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]pentanoate

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]+	631.53818	238.4
[M+Na]+	653.52012	227.6
[M-H]-	629.52362	223.8
[M+NH4]+	648.56472	218.7
[M+K]+	669.49406	220.1
[M+H-H2O]+	613.52816	228.2
[M+HCOO]-	675.52910	223.8
[M+CH3COO]-	689.54475	229.4
[M+Na-2H]-	651.50557	227.0
[M]+	630.53035	211.1
[M]-	630.53145	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.53818

238.4

[M+Na]+

653.52012

227.6

[M-H]-

629.52362

223.8

[M+NH4]+

648.56472

218.7

[M+K]+

669.49406

220.1

[M+H-H2O]+

613.52816

228.2

[M+HCOO]-

675.52910

223.8

[M+CH3COO]-

689.54475

229.4

[M+Na-2H]-

651.50557

227.0

[M]+

630.53035

211.1

[M]-

630.53145

211.1

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

Chembl145521

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe