PubChemLite - 838862-47-8 (C52H56N2)

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)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/C52H56N2/c1-49(2,3)35-17-25-45-41(29-35)42-30-36(50(4,5)6)18-26-46(42)53(45)39-21-13-33(14-22-39)34-15-23-40(24-16-34)54-47-27-19-37(51(7,8)9)31-43(47)44-32-38(52(10,11)12)20-28-48(44)54/h13-32H,1-12H3

InChIKey

OFUWRAFMFGLINE-UHFFFAOYSA-N

Compound name

3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]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]+	709.45162	294.9
[M+Na]+	731.43356	301.9
[M-H]-	707.43706	308.6
[M+NH4]+	726.47816	297.6
[M+K]+	747.40750	292.8
[M+H-H2O]+	691.44160	281.2
[M+HCOO]-	753.44254	301.1
[M+CH3COO]-	767.45819	297.7
[M+Na-2H]-	729.41901	290.9
[M]+	708.44379	301.2
[M]-	708.44489	301.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

709.45162

294.9

[M+Na]+

731.43356

301.9

[M-H]-

707.43706

308.6

[M+NH4]+

726.47816

297.6

[M+K]+

747.40750

292.8

[M+H-H2O]+

691.44160

281.2

[M+HCOO]-

753.44254

301.1

[M+CH3COO]-

767.45819

297.7

[M+Na-2H]-

729.41901

290.9

[M]+

708.44379

301.2

[M]-

708.44489

301.2

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

838862-47-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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