PubChemLite - 56396-12-4 (C56H54N4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=C(C=C(C=C7C)C)C)C8=C(C=C(C=C8C)C)C)C=C4)C9=C(C=C(C=C9C)C)C)N3)C

InChI

InChI=1S/C56H54N4/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10/h13-28,57,60H,1-12H3

InChIKey

KBIOUJDBIXSYJT-UHFFFAOYSA-N

Compound name

5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin

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]+	783.44218	285.6
[M+Na]+	805.42412	295.1
[M-H]-	781.42762	297.7
[M+NH4]+	800.46872	286.1
[M+K]+	821.39806	286.0
[M+H-H2O]+	765.43216	279.7
[M+HCOO]-	827.43310	293.6
[M+CH3COO]-	841.44875	288.2
[M+Na-2H]-	803.40957	268.4
[M]+	782.43435	294.7
[M]-	782.43545	294.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

783.44218

285.6

[M+Na]+

805.42412

295.1

[M-H]-

781.42762

297.7

[M+NH4]+

800.46872

286.1

[M+K]+

821.39806

286.0

[M+H-H2O]+

765.43216

279.7

[M+HCOO]-

827.43310

293.6

[M+CH3COO]-

841.44875

288.2

[M+Na-2H]-

803.40957

268.4

[M]+

782.43435

294.7

[M]-

782.43545

294.7

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

56396-12-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe