PubChemLite - 22112-79-4 (C44H30N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

ZUELZXZJXUXJCH-UHFFFAOYSA-N

Compound name

3-[10,15,20-tris(3-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	219.0
[M+Na]+	701.21592	225.9
[M-H]-	677.21942	227.8
[M+NH4]+	696.26052	219.9
[M+K]+	717.18986	220.7
[M+H-H2O]+	661.22396	216.2
[M+HCOO]-	723.22490	227.9
[M+CH3COO]-	737.24055	223.7
[M+Na-2H]-	699.20137	216.0
[M]+	678.22615	223.2
[M]-	678.22725	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.23398

219.0

[M+Na]+

701.21592

225.9

[M-H]-

677.21942

227.8

[M+NH4]+

696.26052

219.9

[M+K]+

717.18986

220.7

[M+H-H2O]+

661.22396

216.2

[M+HCOO]-

723.22490

227.9

[M+CH3COO]-

737.24055

223.7

[M+Na-2H]-

699.20137

216.0

[M]+

678.22615

223.2

[M]-

678.22725

223.2

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

22112-79-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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