PubChemLite - Nsc658154 (C27H36N3O6P3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN(CCN1CP(=O)(C2=CC=CC=C2)O)CP(=O)(C3=CC=CC=C3)O)CP(=O)(C4=CC=CC=C4)O

InChI

InChI=1S/C27H36N3O6P3/c31-37(32,25-10-4-1-5-11-25)22-28-16-18-29(23-38(33,34)26-12-6-2-7-13-26)20-21-30(19-17-28)24-39(35,36)27-14-8-3-9-15-27/h1-15H,16-24H2,(H,31,32)(H,33,34)(H,35,36)

InChIKey

FLBGYWDTUFNIQU-UHFFFAOYSA-N

Compound name

[4,7-bis[[hydroxy(phenyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-phenylphosphinic acid

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]+	592.18898	223.6
[M+Na]+	614.17092	219.0
[M-H]-	590.17442	220.8
[M+NH4]+	609.21552	220.9
[M+K]+	630.14486	219.0
[M+H-H2O]+	574.17896	212.4
[M+HCOO]-	636.17990	221.0
[M+CH3COO]-	650.19555	221.0
[M+Na-2H]-	612.15637	220.6
[M]+	591.18115	220.8
[M]-	591.18225	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.18898

223.6

[M+Na]+

614.17092

219.0

[M-H]-

590.17442

220.8

[M+NH4]+

609.21552

220.9

[M+K]+

630.14486

219.0

[M+H-H2O]+

574.17896

212.4

[M+HCOO]-

636.17990

221.0

[M+CH3COO]-

650.19555

221.0

[M+Na-2H]-

612.15637

220.6

[M]+

591.18115

220.8

[M]-

591.18225

220.8

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

Nsc658154

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe