PubChemLite - 51094-17-8 (C44H30N4O4)

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)O)C8=CC=C(C=C8)O)C=C4)C9=CC=C(C=C9)O)N3)O

InChI

InChI=1S/C44H30N4O4/c49-29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(50)12-4-26)37-21-23-39(47-37)44(28-7-15-32(52)16-8-28)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(51)14-6-27/h1-24,45,48-52H

InChIKey

VFHDWGAEEDVVPD-UHFFFAOYSA-N

Compound name

4-[10,15,20-tris(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]+	679.23398	255.3
[M+Na]+	701.21592	273.9
[M+NH4]+	696.26052	260.8
[M+K]+	717.18986	270.8
[M-H]-	677.21942	263.4
[M+Na-2H]-	699.20137	260.7
[M]+	678.22615	260.4
[M]-	678.22725	260.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.23398

255.3

[M+Na]+

701.21592

273.9

[M+NH4]+

696.26052

260.8

[M+K]+

717.18986

270.8

[M-H]-

677.21942

263.4

[M+Na-2H]-

699.20137

260.7

[M]+

678.22615

260.4

[M]-

678.22725

260.4

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

51094-17-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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