PubChemLite - Plerixafor (C28H54N8)

Structural Information

Molecular Formula

SMILES

C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3

InChI

InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2

InChIKey

YIQPUIGJQJDJOS-UHFFFAOYSA-N

Compound name

1-[[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]+	503.45442	213.3
[M+Na]+	525.43636	204.6
[M-H]-	501.43986	198.0
[M+NH4]+	520.48096	198.0
[M+K]+	541.41030	196.3
[M+H-H2O]+	485.44440	203.7
[M+HCOO]-	547.44534	199.9
[M+CH3COO]-	561.46099	206.2
[M+Na-2H]-	523.42181	205.3
[M]+	502.44659	180.9
[M]-	502.44769	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.45442

213.3

[M+Na]+

525.43636

204.6

[M-H]-

501.43986

198.0

[M+NH4]+

520.48096

198.0

[M+K]+

541.41030

196.3

[M+H-H2O]+

485.44440

203.7

[M+HCOO]-

547.44534

199.9

[M+CH3COO]-

561.46099

206.2

[M+Na-2H]-

523.42181

205.3

[M]+

502.44659

180.9

[M]-

502.44769

180.9

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

Plerixafor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe