PubChemLite - Dd-096 (C44H34N4O4)

Structural Information

Molecular Formula

SMILES

C1=C/C/2=C(/C3=CC=C(N3)/C(=C/4\NC(/C(=C/5\N/C(=C(\C1N2)/C6=CC=C(C=C6)O)/C=C5)/C7=CC=C(C=C7)O)C=C4)/C8=CC=C(C=C8)O)\C9=CC=C(C=C9)O

InChI

InChI=1S/C44H34N4O4/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/h1-24,33,38,45-52H/b41-34-,42-35-,43-36-,44-40-

InChIKey

JBQVHRUUQNNRCJ-HCVUDOQSSA-N

Compound name

4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-hydroxyphenyl)-4,11,21,22,23,24-hexahydroporphyrin-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]+	683.26528	215.2
[M+Na]+	705.24722	219.9
[M-H]-	681.25072	221.2
[M+NH4]+	700.29182	214.9
[M+K]+	721.22116	214.2
[M+H-H2O]+	665.25526	213.4
[M+HCOO]-	727.25620	219.5
[M+CH3COO]-	741.27185	218.4
[M+Na-2H]-	703.23267	210.9
[M]+	682.25745	214.9
[M]-	682.25855	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.26528

215.2

[M+Na]+

705.24722

219.9

[M-H]-

681.25072

221.2

[M+NH4]+

700.29182

214.9

[M+K]+

721.22116

214.2

[M+H-H2O]+

665.25526

213.4

[M+HCOO]-

727.25620

219.5

[M+CH3COO]-

741.27185

218.4

[M+Na-2H]-

703.23267

210.9

[M]+

682.25745

214.9

[M]-

682.25855

214.9

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

Dd-096

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe