PubChemLite - Chembl1191599 (C36H52N6)

Structural Information

Molecular Formula

SMILES

C1CNCC2=CC(=CC=C2)CNCCCN(C1)CC3=CC=C(C=C3)CN4CCCNCC5=CC(=CC=C5)CNCCC4

InChI

InChI=1S/C36H52N6/c1-7-33-23-34(8-1)26-38-16-4-20-41(19-3-15-37-25-33)29-31-11-13-32(14-12-31)30-42-21-5-17-39-27-35-9-2-10-36(24-35)28-40-18-6-22-42/h1-2,7-14,23-24,37-40H,3-6,15-22,25-30H2

InChIKey

RDRZUVRTKMHMHU-UHFFFAOYSA-N

Compound name

7-[[4-(3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-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]+	569.43263	224.5
[M+Na]+	591.41457	218.6
[M-H]-	567.41807	213.0
[M+NH4]+	586.45917	213.0
[M+K]+	607.38851	209.4
[M+H-H2O]+	551.42261	214.9
[M+HCOO]-	613.42355	214.7
[M+CH3COO]-	627.43920	219.0
[M+Na-2H]-	589.40002	220.5
[M]+	568.42480	199.7
[M]-	568.42590	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.43263

224.5

[M+Na]+

591.41457

218.6

[M-H]-

567.41807

213.0

[M+NH4]+

586.45917

213.0

[M+K]+

607.38851

209.4

[M+H-H2O]+

551.42261

214.9

[M+HCOO]-

613.42355

214.7

[M+CH3COO]-

627.43920

219.0

[M+Na-2H]-

589.40002

220.5

[M]+

568.42480

199.7

[M]-

568.42590

199.7

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

Chembl1191599

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe