PubChemLite - Dtxsid801104883 (C60H62N4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C60H62N4/c1-57(2,3)41-21-13-37(14-22-41)53-45-29-31-47(61-45)54(38-15-23-42(24-16-38)58(4,5)6)49-33-35-51(63-49)56(40-19-27-44(28-20-40)60(10,11)12)52-36-34-50(64-52)55(48-32-30-46(53)62-48)39-17-25-43(26-18-39)59(7,8)9/h13-36,61,64H,1-12H3

InChIKey

TUYJGWWPMWEZSJ-UHFFFAOYSA-N

Compound name

5,10,15,20-tetrakis(4-tert-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]+	839.50472	286.1
[M+Na]+	861.48666	289.0
[M-H]-	837.49016	296.3
[M+NH4]+	856.53126	283.4
[M+K]+	877.46060	283.6
[M+H-H2O]+	821.49470	281.0
[M+HCOO]-	883.49564	287.4
[M+CH3COO]-	897.51129	286.2
[M+Na-2H]-	859.47211	279.4
[M]+	838.49689	291.1
[M]-	838.49799	291.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

839.50472

286.1

[M+Na]+

861.48666

289.0

[M-H]-

837.49016

296.3

[M+NH4]+

856.53126

283.4

[M+K]+

877.46060

283.6

[M+H-H2O]+

821.49470

281.0

[M+HCOO]-

883.49564

287.4

[M+CH3COO]-

897.51129

286.2

[M+Na-2H]-

859.47211

279.4

[M]+

838.49689

291.1

[M]-

838.49799

291.1

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

Dtxsid801104883

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe