PubChemLite - Chembl1191598 (C36H54N8O2)

Structural Information

Molecular Formula

SMILES

COC1=CC2=NC(=C1)CNCCCN(CCCNC2)CC3=CC=C(C=C3)CN4CCCNCC5=CC(=CC(=N5)CNCCC4)OC

InChI

InChI=1S/C36H54N8O2/c1-45-35-19-31-23-37-11-3-15-43(16-4-12-38-24-32(20-35)41-31)27-29-7-9-30(10-8-29)28-44-17-5-13-39-25-33-21-36(46-2)22-34(42-33)26-40-14-6-18-44/h7-10,19-22,37-40H,3-6,11-18,23-28H2,1-2H3

InChIKey

NUKAPGQZMMOEOY-UHFFFAOYSA-N

Compound name

15-methoxy-7-[[4-[(15-methoxy-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-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]+	631.44423	238.6
[M+Na]+	653.42617	234.0
[M-H]-	629.42967	226.2
[M+NH4]+	648.47077	222.7
[M+K]+	669.40011	225.7
[M+H-H2O]+	613.43421	228.2
[M+HCOO]-	675.43515	226.7
[M+CH3COO]-	689.45080	232.1
[M+Na-2H]-	651.41162	234.0
[M]+	630.43640	218.4
[M]-	630.43750	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.44423

238.6

[M+Na]+

653.42617

234.0

[M-H]-

629.42967

226.2

[M+NH4]+

648.47077

222.7

[M+K]+

669.40011

225.7

[M+H-H2O]+

613.43421

228.2

[M+HCOO]-

675.43515

226.7

[M+CH3COO]-

689.45080

232.1

[M+Na-2H]-

651.41162

234.0

[M]+

630.43640

218.4

[M]-

630.43750

218.4

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

Chembl1191598

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe