PubChemLite - 89372-90-7 (C76H94N4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C76H94N4/c1-69(2,3)49-33-45(34-50(41-49)70(4,5)6)65-57-25-27-59(77-57)66(46-35-51(71(7,8)9)42-52(36-46)72(10,11)12)61-29-31-63(79-61)68(48-39-55(75(19,20)21)44-56(40-48)76(22,23)24)64-32-30-62(80-64)67(60-28-26-58(65)78-60)47-37-53(73(13,14)15)43-54(38-47)74(16,17)18/h25-44,77,80H,1-24H3

InChIKey

QDJDXOLMFCSORQ-UHFFFAOYSA-N

Compound name

5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-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]+	1063.7551	315.9
[M+Na]+	1085.7370	338.9
[M-H]-	1061.7405	323.0
[M+NH4]+	1080.7816	324.3
[M+K]+	1101.7110	316.2
[M+H-H2O]+	1045.7451	292.7
[M+HCOO]-	1107.7460	324.2
[M+CH3COO]-	1121.7617	325.5
[M+Na-2H]-	1083.7225	313.4
[M]+	1062.7473	353.3
[M]-	1062.7483	353.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1063.7551

315.9

[M+Na]+

1085.7370

338.9

[M-H]-

1061.7405

323.0

[M+NH4]+

1080.7816

324.3

[M+K]+

1101.7110

316.2

[M+H-H2O]+

1045.7451

292.7

[M+HCOO]-

1107.7460

324.2

[M+CH3COO]-

1121.7617

325.5

[M+Na-2H]-

1083.7225

313.4

[M]+

1062.7473

353.3

[M]-

1062.7483

353.3

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

89372-90-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe