PubChemLite - Ns00001337 (C32H56N8)

Structural Information

Molecular Formula

SMILES

C1CCC2C(C1)C3NC4C5CCCCC5C(N4)NC6C7CCCCC7C(N6)NC8C9CCCCC9C(N8)NC2N3

InChI

InChI=1S/C32H56N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h17-40H,1-16H2

InChIKey

OFKJDZJDAGILNG-UHFFFAOYSA-N

Compound name

2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

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]+	553.47005	194.3
[M+Na]+	575.45199	187.0
[M-H]-	551.45549	178.8
[M+NH4]+	570.49659	196.1
[M+K]+	591.42593	178.9
[M+H-H2O]+	535.46003	187.2
[M+HCOO]-	597.46097	168.8
[M+CH3COO]-	611.47662	188.1
[M+Na-2H]-	573.43744	176.5
[M]+	552.46222	167.8
[M]-	552.46332	167.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.47005

194.3

[M+Na]+

575.45199

187.0

[M-H]-

551.45549

178.8

[M+NH4]+

570.49659

196.1

[M+K]+

591.42593

178.9

[M+H-H2O]+

535.46003

187.2

[M+HCOO]-

597.46097

168.8

[M+CH3COO]-

611.47662

188.1

[M+Na-2H]-

573.43744

176.5

[M]+

552.46222

167.8

[M]-

552.46332

167.8

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

Ns00001337

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe