PubChemLite - Chembl333884 (C28H50Cl4N8)

Structural Information

Molecular Formula

SMILES

C1CNCCNCCCN(CCNC1)CC2=C(C(=C(C(=C2Cl)Cl)Cl)CN3CCCNCCNCCCNCC3)Cl

InChI

InChI=1S/C28H50Cl4N8/c29-25-23(21-39-17-3-9-35-13-11-33-5-1-7-37-15-19-39)26(30)28(32)27(31)24(25)22-40-18-4-10-36-14-12-34-6-2-8-38-16-20-40/h33-38H,1-22H2

InChIKey

PTDLVNBLFNWNGP-UHFFFAOYSA-N

Compound name

1-[[2,3,4,6-tetrachloro-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane

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]+	639.29854	227.9
[M+Na]+	661.28048	223.1
[M-H]-	637.28398	211.7
[M+NH4]+	656.32508	211.8
[M+K]+	677.25442	215.1
[M+H-H2O]+	621.28852	217.1
[M+HCOO]-	683.28946	197.4
[M+CH3COO]-	697.30511	219.6
[M+Na-2H]-	659.26593	214.8
[M]+	638.29071	201.6
[M]-	638.29181	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.29854

227.9

[M+Na]+

661.28048

223.1

[M-H]-

637.28398

211.7

[M+NH4]+

656.32508

211.8

[M+K]+

677.25442

215.1

[M+H-H2O]+

621.28852

217.1

[M+HCOO]-

683.28946

197.4

[M+CH3COO]-

697.30511

219.6

[M+Na-2H]-

659.26593

214.8

[M]+

638.29071

201.6

[M]-

638.29181

201.6

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

Chembl333884

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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