PubChemLite - 1802003-07-1 (C46H53BN2)

Structural Information

Molecular Formula

SMILES

B12C3=C(C=CC(=C3)C(C)(C)C)N(C4=C1C(=CC=C4)N(C5=C2C=C(C=C5)C(C)(C)C)C6=CC=C(C=C6)C(C)(C)C)C7=CC=C(C=C7)C(C)(C)C

InChI

InChI=1S/C46H53BN2/c1-43(2,3)30-16-22-34(23-17-30)48-38-26-20-32(45(7,8)9)28-36(38)47-37-29-33(46(10,11)12)21-27-39(37)49(41-15-13-14-40(48)42(41)47)35-24-18-31(19-25-35)44(4,5)6/h13-29H,1-12H3

InChIKey

MMLIZECHEQPQPT-UHFFFAOYSA-N

Compound name

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

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]+	645.43748	279.4
[M+Na]+	667.41942	282.6
[M-H]-	643.42292	286.1
[M+NH4]+	662.46402	280.8
[M+K]+	683.39336	274.2
[M+H-H2O]+	627.42746	263.0
[M+HCOO]-	689.42840	278.0
[M+CH3COO]-	703.44405	280.2
[M+Na-2H]-	665.40487	278.9
[M]+	644.42965	279.6
[M]-	644.43075	279.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.43748

279.4

[M+Na]+

667.41942

282.6

[M-H]-

643.42292

286.1

[M+NH4]+

662.46402

280.8

[M+K]+

683.39336

274.2

[M+H-H2O]+

627.42746

263.0

[M+HCOO]-

689.42840

278.0

[M+CH3COO]-

703.44405

280.2

[M+Na-2H]-

665.40487

278.9

[M]+

644.42965

279.6

[M]-

644.43075

279.6

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

1802003-07-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe