PubChemLite - Rcl l159018 (C76H94N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC(=C(C(=C7)C(C)(C)C)O)C(C)(C)C)C8=CC(=C(C(=C8)C(C)(C)C)O)C(C)(C)C)C=C4)C9=CC(=C(C(=C9)C(C)(C)C)O)C(C)(C)C)N3

InChI

InChI=1S/C76H94N4O4/c1-69(2,3)45-33-41(34-46(65(45)81)70(4,5)6)61-53-25-27-55(77-53)62(42-35-47(71(7,8)9)66(82)48(36-42)72(10,11)12)57-29-31-59(79-57)64(44-39-51(75(19,20)21)68(84)52(40-44)76(22,23)24)60-32-30-58(80-60)63(56-28-26-54(61)78-56)43-37-49(73(13,14)15)67(83)50(38-43)74(16,17)18/h25-40,77,80-84H,1-24H3

InChIKey

OEASNSMYJHPIPW-UHFFFAOYSA-N

Compound name

2,6-ditert-butyl-4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol

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]+	1127.7348	322.7
[M+Na]+	1149.7167	345.4
[M-H]-	1125.7202	329.5
[M+NH4]+	1144.7613	330.9
[M+K]+	1165.6907	323.3
[M+H-H2O]+	1109.7248	300.3
[M+HCOO]-	1171.7257	330.6
[M+CH3COO]-	1185.7414	331.8
[M+Na-2H]-	1147.7022	321.5
[M]+	1126.7270	359.3
[M]-	1126.7280	359.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1127.7348

322.7

[M+Na]+

1149.7167

345.4

[M-H]-

1125.7202

329.5

[M+NH4]+

1144.7613

330.9

[M+K]+

1165.6907

323.3

[M+H-H2O]+

1109.7248

300.3

[M+HCOO]-

1171.7257

330.6

[M+CH3COO]-

1185.7414

331.8

[M+Na-2H]-

1147.7022

321.5

[M]+

1126.7270

359.3

[M]-

1126.7280

359.3

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

Rcl l159018

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe