PubChemLite - Nsc696460 (C32H52N8)

Structural Information

Molecular Formula

SMILES

C1CN2CCNCCN(CCN1)CC3=CC(=CC=C3)CN4CCNCCN(CCNCC4)CC5=CC=CC(=C5)C2

InChI

InChI=1S/C32H52N8/c1-3-29-23-30(4-1)26-38-17-9-35-13-21-40(22-14-36-10-18-38)28-32-6-2-5-31(24-32)27-39-19-11-33-7-15-37(25-29)16-8-34-12-20-39/h1-6,23-24,33-36H,7-22,25-28H2

InChIKey

WZOOOZJLKSXDSO-UHFFFAOYSA-N

Compound name

1,9,12,15,23,26,31,37-octazapentacyclo[21.5.5.59,15.13,7.117,21]tetraconta-3(40),4,6,17,19,21(34)-hexaene

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]+	549.43878	175.8
[M+Na]+	571.42072	154.5
[M-H]-	547.42422	142.7
[M+NH4]+	566.46532	166.2
[M+K]+	587.39466	160.4
[M+H-H2O]+	531.42876	169.1
[M+HCOO]-	593.42970	149.0
[M+CH3COO]-	607.44535	161.9
[M+Na-2H]-	569.40617	173.3
[M]+	548.43095	155.3
[M]-	548.43205	155.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.43878

175.8

[M+Na]+

571.42072

154.5

[M-H]-

547.42422

142.7

[M+NH4]+

566.46532

166.2

[M+K]+

587.39466

160.4

[M+H-H2O]+

531.42876

169.1

[M+HCOO]-

593.42970

149.0

[M+CH3COO]-

607.44535

161.9

[M+Na-2H]-

569.40617

173.3

[M]+

548.43095

155.3

[M]-

548.43205

155.3

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

Nsc696460

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe