PubChemLite - 338949-42-1 (C40H32BN4O4)

Structural Information

Molecular Formula

SMILES

[B-](OC1=CC=CC2=C1N=C(C=C2)C)(OC3=CC=CC4=C3N=C(C=C4)C)(OC5=CC=CC6=C5N=C(C=C6)C)OC7=CC=CC8=C7N=C(C=C8)C

InChI

InChI=1S/C40H32BN4O4/c1-25-17-21-29-9-5-13-33(37(29)42-25)46-41(47-34-14-6-10-30-22-18-26(2)43-38(30)34,48-35-15-7-11-31-23-19-27(3)44-39(31)35)49-36-16-8-12-32-24-20-28(4)45-40(32)36/h5-24H,1-4H3/q-1

InChIKey

PMAQRDBGSRBRDE-UHFFFAOYSA-N

Compound name

tetrakis[(2-methylquinolin-8-yl)oxy]boranuide

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]+	644.25893	266.3
[M+Na]+	666.24087	289.1
[M+NH4]+	661.28547	272.5
[M+K]+	682.21481	276.5
[M-H]-	642.24437	276.2
[M+Na-2H]-	664.22632	277.0
[M]+	643.25110	272.9
[M]-	643.25220	272.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.25893

266.3

[M+Na]+

666.24087

289.1

[M+NH4]+

661.28547

272.5

[M+K]+

682.21481

276.5

[M-H]-

642.24437

276.2

[M+Na-2H]-

664.22632

277.0

[M]+

643.25110

272.9

[M]-

643.25220

272.9

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

338949-42-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe