PubChemLite - Schembl28167771 (C48H34N8O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)N)C8=CC=C(C=C8)C(=O)N)C=C4)C9=CC=C(C=C9)C(=O)N)N3)C(=O)N

InChI

InChI=1S/C48H34N8O4/c49-45(57)29-9-1-25(2-10-29)41-33-17-19-35(53-33)42(26-3-11-30(12-4-26)46(50)58)37-21-23-39(55-37)44(28-7-15-32(16-8-28)48(52)60)40-24-22-38(56-40)43(36-20-18-34(41)54-36)27-5-13-31(14-6-27)47(51)59/h1-24,53,56H,(H2,49,57)(H2,50,58)(H2,51,59)(H2,52,60)

InChIKey

MHESHTLHRQEHEH-UHFFFAOYSA-N

Compound name

4-[10,15,20-tris(4-carbamoylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide

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]+	787.27758	261.4
[M+Na]+	809.25952	276.5
[M-H]-	785.26302	264.8
[M+NH4]+	804.30412	268.3
[M+K]+	825.23346	270.3
[M+H-H2O]+	769.26756	237.0
[M+HCOO]-	831.26850	268.8
[M+CH3COO]-	845.28415	271.4
[M+Na-2H]-	807.24497	265.1
[M]+	786.26975	307.7
[M]-	786.27085	307.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.27758

261.4

[M+Na]+

809.25952

276.5

[M-H]-

785.26302

264.8

[M+NH4]+

804.30412

268.3

[M+K]+

825.23346

270.3

[M+H-H2O]+

769.26756

237.0

[M+HCOO]-

831.26850

268.8

[M+CH3COO]-

845.28415

271.4

[M+Na-2H]-

807.24497

265.1

[M]+

786.26975

307.7

[M]-

786.27085

307.7

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

Schembl28167771

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe