PubChemLite - Brn 1718235 (C16H48N12P4)

Structural Information

Molecular Formula

C₁₆H₄₈N₁₂P₄

SMILES

CN(C)P1(=NP(=NP(=NP(=N1)(N(C)C)N(C)C)(N(C)C)N(C)C)(N(C)C)N(C)C)N(C)C

InChI

InChI=1S/C16H48N12P4/c1-21(2)29(22(3)4)17-30(23(5)6,24(7)8)19-32(27(13)14,28(15)16)20-31(18-29,25(9)10)26(11)12/h1-16H3

InChIKey

XOVVJOHABVJIHP-UHFFFAOYSA-N

Compound name

2-N,2-N,2-N',2-N',4-N,4-N,4-N',4-N',6-N,6-N,6-N',6-N',8-N,8-N,8-N',8-N'-hexadecamethyl-1,3,5,7-tetraza-2lambda5,4lambda5,6lambda5,8lambda5-tetraphosphacycloocta-1,3,5,7-tetraene-2,2,4,4,6,6,8,8-octamine

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]+	533.31484	200.0
[M+Na]+	555.29678	202.6
[M-H]-	531.30028	202.8
[M+NH4]+	550.34138	205.8
[M+K]+	571.27072	208.0
[M+H-H2O]+	515.30482	191.9
[M+HCOO]-	577.30576	219.3
[M+CH3COO]-	591.32141	269.4
[M+Na-2H]-	553.28223	195.6
[M]+	532.30701	205.4
[M]-	532.30811	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.31484

200.0

[M+Na]+

555.29678

202.6

[M-H]-

531.30028

202.8

[M+NH4]+

550.34138

205.8

[M+K]+

571.27072

208.0

[M+H-H2O]+

515.30482

191.9

[M+HCOO]-

577.30576

219.3

[M+CH3COO]-

591.32141

269.4

[M+Na-2H]-

553.28223

195.6

[M]+

532.30701

205.4

[M]-

532.30811

205.4

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

Brn 1718235

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe