PubChemLite - Chembl128762 (C38H58N8)

Structural Information

Molecular Formula

SMILES

C1CNCCC2=NC(=CC=C2)CCNCCCN(C1)CC3=CC=C(C=C3)CN4CCCNCCC5=NC(=CC=C5)CCNCCC4

InChI

InChI=1S/C38H58N8/c1-7-35-15-23-39-19-3-27-45(28-4-20-40-24-16-36(8-1)43-35)31-33-11-13-34(14-12-33)32-46-29-5-21-41-25-17-37-9-2-10-38(44-37)18-26-42-22-6-30-46/h1-2,7-14,39-42H,3-6,15-32H2

InChIKey

UWIMKGGLDSISTR-UHFFFAOYSA-N

Compound name

8-[[4-(4,8,12,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-8-ylmethyl)phenyl]methyl]-4,8,12,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene

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]+	627.48573	229.5
[M+Na]+	649.46767	222.0
[M-H]-	625.47117	216.7
[M+NH4]+	644.51227	213.0
[M+K]+	665.44161	212.7
[M+H-H2O]+	609.47571	218.3
[M+HCOO]-	671.47665	215.4
[M+CH3COO]-	685.49230	221.7
[M+Na-2H]-	647.45312	224.7
[M]+	626.47790	202.5
[M]-	626.47900	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.48573

229.5

[M+Na]+

649.46767

222.0

[M-H]-

625.47117

216.7

[M+NH4]+

644.51227

213.0

[M+K]+

665.44161

212.7

[M+H-H2O]+

609.47571

218.3

[M+HCOO]-

671.47665

215.4

[M+CH3COO]-

685.49230

221.7

[M+Na-2H]-

647.45312

224.7

[M]+

626.47790

202.5

[M]-

626.47900

202.5

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

Chembl128762

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe