PubChemLite - Temoporfin (C44H32N4O4)

Structural Information

Molecular Formula

SMILES

C1CC2=NC1=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC(=C2C6=CC(=CC=C6)O)N5)C7=CC(=CC=C7)O)C8=CC(=CC=C8)O)C9=CC(=CC=C9)O

InChI

InChI=1S/C44H32N4O4/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/h1-17,19,21-24,46-47,49-52H,18,20H2

InChIKey

LYPFDBRUNKHDGX-UHFFFAOYSA-N

Compound name

3-[10,15,20-tris(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-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]+	681.24968	219.3
[M+Na]+	703.23162	225.4
[M-H]-	679.23512	227.6
[M+NH4]+	698.27622	220.0
[M+K]+	719.20556	220.2
[M+H-H2O]+	663.23966	216.4
[M+HCOO]-	725.24060	227.0
[M+CH3COO]-	739.25625	223.5
[M+Na-2H]-	701.21707	215.4
[M]+	680.24185	222.3
[M]-	680.24295	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.24968

219.3

[M+Na]+

703.23162

225.4

[M-H]-

679.23512

227.6

[M+NH4]+

698.27622

220.0

[M+K]+

719.20556

220.2

[M+H-H2O]+

663.23966

216.4

[M+HCOO]-

725.24060

227.0

[M+CH3COO]-

739.25625

223.5

[M+Na-2H]-

701.21707

215.4

[M]+

680.24185

222.3

[M]-

680.24295

222.3

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

Temoporfin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe