PubChemLite - Perylene red (C72H58N2O8)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=CC=C1)C(C)C)N2C(=O)C3=CC(=C4C5=C(C=C6C7=C5C(=C(C=C7C(=O)N(C6=O)C8=C(C=CC=C8C(C)C)C(C)C)OC9=CC=CC=C9)C1=C(C=C(C3=C41)C2=O)OC1=CC=CC=C1)OC1=CC=CC=C1)OC1=CC=CC=C1

InChI

InChI=1S/C72H58N2O8/c1-39(2)47-31-21-32-48(40(3)4)67(47)73-69(75)51-35-55(79-43-23-13-9-14-24-43)61-63-57(81-45-27-17-11-18-28-45)37-53-60-54(72(78)74(71(53)77)68-49(41(5)6)33-22-34-50(68)42(7)8)38-58(82-46-29-19-12-20-30-46)64(66(60)63)62-56(80-44-25-15-10-16-26-44)36-52(70(73)76)59(51)65(61)62/h9-42H,1-8H3

InChIKey

ZZSIDSMUTXFKNS-UHFFFAOYSA-N

Compound name

7,18-bis[2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

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]+	1079.4266	286.1
[M+Na]+	1101.4085	300.5
[M-H]-	1077.4120	291.7
[M+NH4]+	1096.4531	293.5
[M+K]+	1117.3825	281.8
[M+H-H2O]+	1061.4166	272.2
[M+HCOO]-	1123.4175	294.2
[M+CH3COO]-	1137.4332	296.3
[M+Na-2H]-	1099.3940	305.4
[M]+	1078.4188	332.9
[M]-	1078.4198	332.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1079.4266

286.1

[M+Na]+

1101.4085

300.5

[M-H]-

1077.4120

291.7

[M+NH4]+

1096.4531

293.5

[M+K]+

1117.3825

281.8

[M+H-H2O]+

1061.4166

272.2

[M+HCOO]-

1123.4175

294.2

[M+CH3COO]-

1137.4332

296.3

[M+Na-2H]-

1099.3940

305.4

[M]+

1078.4188

332.9

[M]-

1078.4198

332.9

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

Perylene red

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe