PubChemLite - Amd3207 (C30H58N8O2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1CN2CCCNCCNCCCNCC2)OC)CN3CCCNCCNCCCNCC3

InChI

InChI=1S/C30H58N8O2/c1-39-29-23-28(26-38-20-6-12-34-16-14-32-8-4-10-36-18-22-38)30(40-2)24-27(29)25-37-19-5-11-33-15-13-31-7-3-9-35-17-21-37/h23-24,31-36H,3-22,25-26H2,1-2H3

InChIKey

DDCAHVAAUOBJOW-UHFFFAOYSA-N

Compound name

1-[[2,5-dimethoxy-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane

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]+	563.47554	227.2
[M+Na]+	585.45748	219.1
[M-H]-	561.46098	212.6
[M+NH4]+	580.50208	210.0
[M+K]+	601.43142	211.5
[M+H-H2O]+	545.46552	218.0
[M+HCOO]-	607.46646	213.5
[M+CH3COO]-	621.48211	219.7
[M+Na-2H]-	583.44293	217.3
[M]+	562.46771	198.6
[M]-	562.46881	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.47554

227.2

[M+Na]+

585.45748

219.1

[M-H]-

561.46098

212.6

[M+NH4]+

580.50208

210.0

[M+K]+

601.43142

211.5

[M+H-H2O]+

545.46552

218.0

[M+HCOO]-

607.46646

213.5

[M+CH3COO]-

621.48211

219.7

[M+Na-2H]-

583.44293

217.3

[M]+

562.46771

198.6

[M]-

562.46881

198.6

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

Amd3207

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe