PubChemLite - 1420043-43-1 (C54H59N3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=C2)N3C4=C(C=C(C=C4)C(C)(C)C)C5=C3C=CC(=C5)C(C)(C)C)C6=C1C=CC(=C6)N7C8=C(C=C(C=C8)C(C)(C)C)C9=C7C=CC(=C9)C(C)(C)C

InChI

InChI=1S/C54H59N3/c1-14-55-45-25-19-37(56-47-21-15-33(51(2,3)4)27-39(47)40-28-34(52(5,6)7)16-22-48(40)56)31-43(45)44-32-38(20-26-46(44)55)57-49-23-17-35(53(8,9)10)29-41(49)42-30-36(54(11,12)13)18-24-50(42)57/h15-32H,14H2,1-13H3

InChIKey

YTVZFESBKKGHEW-UHFFFAOYSA-N

Compound name

3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-ethylcarbazol-3-yl]carbazole

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]+	750.47818	306.7
[M+Na]+	772.46012	314.4
[M-H]-	748.46362	319.3
[M+NH4]+	767.50472	310.4
[M+K]+	788.43406	305.5
[M+H-H2O]+	732.46816	294.6
[M+HCOO]-	794.46910	310.7
[M+CH3COO]-	808.48475	308.6
[M+Na-2H]-	770.44557	300.2
[M]+	749.47035	316.1
[M]-	749.47145	316.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

750.47818

306.7

[M+Na]+

772.46012

314.4

[M-H]-

748.46362

319.3

[M+NH4]+

767.50472

310.4

[M+K]+

788.43406

305.5

[M+H-H2O]+

732.46816

294.6

[M+HCOO]-

794.46910

310.7

[M+CH3COO]-

808.48475

308.6

[M+Na-2H]-

770.44557

300.2

[M]+

749.47035

316.1

[M]-

749.47145

316.1

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

1420043-43-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe