PubChemLite - Schembl17232382 (C49H32N4O8)

Structural Information

Molecular Formula

SMILES

CN1C2=CC=C1C(=C3C=CC(=N3)C(=C4C=CC(=C(C5=NC(=C2C6=CC=C(C=C6)C(=O)O)C=C5)C7=CC=C(C=C7)C(=O)O)N4)C8=CC=C(C=C8)C(=O)O)C9=CC=C(C=C9)C(=O)O

InChI

InChI=1S/C49H32N4O8/c1-53-40-24-25-41(53)45(29-8-16-33(17-9-29)49(60)61)39-23-21-37(52-39)43(27-4-12-31(13-5-27)47(56)57)35-19-18-34(50-35)42(26-2-10-30(11-3-26)46(54)55)36-20-22-38(51-36)44(40)28-6-14-32(15-7-28)48(58)59/h2-25,50H,1H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)

InChIKey

NOECUYRHWYWRBD-UHFFFAOYSA-N

Compound name

4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid

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]+	805.22928	255.7
[M+Na]+	827.21122	271.4
[M-H]-	803.21472	260.1
[M+NH4]+	822.25582	262.3
[M+K]+	843.18516	260.2
[M+H-H2O]+	787.21926	232.2
[M+HCOO]-	849.22020	263.2
[M+CH3COO]-	863.23585	266.0
[M+Na-2H]-	825.19667	252.1
[M]+	804.22145	294.0
[M]-	804.22255	294.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

805.22928

255.7

[M+Na]+

827.21122

271.4

[M-H]-

803.21472

260.1

[M+NH4]+

822.25582

262.3

[M+K]+

843.18516

260.2

[M+H-H2O]+

787.21926

232.2

[M+HCOO]-

849.22020

263.2

[M+CH3COO]-

863.23585

266.0

[M+Na-2H]-

825.19667

252.1

[M]+

804.22145

294.0

[M]-

804.22255

294.0

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

Schembl17232382

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe