PubChemLite - Schembl675122 (C30H58N8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CN2CCCNCCNCCCNCC2)C)CN3CCCNCCNCCCNCC3

InChI

InChI=1S/C30H58N8/c1-27-23-30(26-38-20-6-12-34-16-14-32-8-4-10-36-18-22-38)28(2)24-29(27)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

GBUVEYKYEYRGEU-UHFFFAOYSA-N

Compound name

1-[[2,5-dimethyl-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]+	531.48573	225.4
[M+Na]+	553.46767	217.7
[M-H]-	529.47117	210.6
[M+NH4]+	548.51227	209.6
[M+K]+	569.44161	208.8
[M+H-H2O]+	513.47571	216.2
[M+HCOO]-	575.47665	211.3
[M+CH3COO]-	589.49230	218.0
[M+Na-2H]-	551.45312	214.8
[M]+	530.47790	194.3
[M]-	530.47900	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.48573

225.4

[M+Na]+

553.46767

217.7

[M-H]-

529.47117

210.6

[M+NH4]+

548.51227

209.6

[M+K]+

569.44161

208.8

[M+H-H2O]+

513.47571

216.2

[M+HCOO]-

575.47665

211.3

[M+CH3COO]-

589.49230

218.0

[M+Na-2H]-

551.45312

214.8

[M]+

530.47790

194.3

[M]-

530.47900

194.3

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

Schembl675122

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe