PubChemLite - Amd3070 (C28H50F4N8)

Structural Information

Molecular Formula

SMILES

C1CNCCNCCCN(CCNC1)CC2=C(C(=C(C(=C2F)F)CN3CCCNCCNCCCNCC3)F)F

InChI

InChI=1S/C28H50F4N8/c29-25-23(21-39-17-3-9-35-13-11-33-5-1-7-37-15-19-39)26(30)28(32)24(27(25)31)22-40-18-4-10-36-14-12-34-6-2-8-38-16-20-40/h33-38H,1-22H2

InChIKey

SEFLKOOVNJZTFY-UHFFFAOYSA-N

Compound name

1-[[2,3,5,6-tetrafluoro-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]+	575.41678	231.4
[M+Na]+	597.39872	226.8
[M-H]-	573.40222	212.9
[M+NH4]+	592.44332	214.4
[M+K]+	613.37266	215.9
[M+H-H2O]+	557.40676	219.6
[M+HCOO]-	619.40770	214.0
[M+CH3COO]-	633.42335	223.2
[M+Na-2H]-	595.38417	218.0
[M]+	574.40895	197.2
[M]-	574.41005	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.41678

231.4

[M+Na]+

597.39872

226.8

[M-H]-

573.40222

212.9

[M+NH4]+

592.44332

214.4

[M+K]+

613.37266

215.9

[M+H-H2O]+

557.40676

219.6

[M+HCOO]-

619.40770

214.0

[M+CH3COO]-

633.42335

223.2

[M+Na-2H]-

595.38417

218.0

[M]+

574.40895

197.2

[M]-

574.41005

197.2

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

Amd3070

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe