PubChemLite - 1396165-20-0 (C52H56N2O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC2=C(C=C1)N(C3=C2C=C(C=C3)C(C)(C)C)C4=CC=C(C=C4)S(=O)(=O)C5=CC=C(C=C5)N6C7=C(C=C(C=C7)C(C)(C)C)C8=C6C=CC(=C8)C(C)(C)C

InChI

InChI=1S/C52H56N2O2S/c1-49(2,3)33-13-25-45-41(29-33)42-30-34(50(4,5)6)14-26-46(42)53(45)37-17-21-39(22-18-37)57(55,56)40-23-19-38(20-24-40)54-47-27-15-35(51(7,8)9)31-43(47)44-32-36(52(10,11)12)16-28-48(44)54/h13-32H,1-12H3

InChIKey

BYVDHRISGUVOPW-UHFFFAOYSA-N

Compound name

3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]sulfonylphenyl]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]+	773.41353	301.6
[M+Na]+	795.39547	308.5
[M-H]-	771.39897	315.2
[M+NH4]+	790.44007	302.4
[M+K]+	811.36941	302.5
[M+H-H2O]+	755.40351	290.3
[M+HCOO]-	817.40445	303.6
[M+CH3COO]-	831.42010	303.8
[M+Na-2H]-	793.38092	301.2
[M]+	772.40570	311.5
[M]-	772.40680	311.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.41353

301.6

[M+Na]+

795.39547

308.5

[M-H]-

771.39897

315.2

[M+NH4]+

790.44007

302.4

[M+K]+

811.36941

302.5

[M+H-H2O]+

755.40351

290.3

[M+HCOO]-

817.40445

303.6

[M+CH3COO]-

831.42010

303.8

[M+Na-2H]-

793.38092

301.2

[M]+

772.40570

311.5

[M]-

772.40680

311.5

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

1396165-20-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe