PubChemLite - Chembl124778 (C40H78N8)

Structural Information

Molecular Formula

SMILES

CCN1CCCN(CCN(CCCN(CC1)CC)CC2=CC=C(C=C2)CN3CCCN(CCN(CCCN(CC3)CC)CC)CC)CC

InChI

InChI=1S/C40H78N8/c1-7-41-21-13-23-45(11-5)33-35-47(27-15-25-43(9-3)31-29-41)37-39-17-19-40(20-18-39)38-48-28-16-26-44(10-4)32-30-42(8-2)22-14-24-46(12-6)34-36-48/h17-20H,7-16,21-38H2,1-6H3

InChIKey

NNUDMLGUWUTUSH-UHFFFAOYSA-N

Compound name

1,4,8-triethyl-11-[[4-[(4,8,11-triethyl-1,4,8,11-tetrazacyclotetradec-1-yl)methyl]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]+	671.64223	263.8
[M+Na]+	693.62417	257.7
[M-H]-	669.62767	255.3
[M+NH4]+	688.66877	246.9
[M+K]+	709.59811	250.0
[M+H-H2O]+	653.63221	251.5
[M+HCOO]-	715.63315	254.2
[M+CH3COO]-	729.64880	263.7
[M+Na-2H]-	691.60962	247.4
[M]+	670.63440	246.0
[M]-	670.63550	246.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.64223

263.8

[M+Na]+

693.62417

257.7

[M-H]-

669.62767

255.3

[M+NH4]+

688.66877

246.9

[M+K]+

709.59811

250.0

[M+H-H2O]+

653.63221

251.5

[M+HCOO]-

715.63315

254.2

[M+CH3COO]-

729.64880

263.7

[M+Na-2H]-

691.60962

247.4

[M]+

670.63440

246.0

[M]-

670.63550

246.0

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

Chembl124778

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe