Photofrin ii (C34H38N4O5)

Structural Information

Molecular Formula

SMILES

CCC1=C2C=C3C(=C(C(=CC4=NC(=CC5=NC(=CC(=C1C)N2)C(=C5CCC(=O)O)C)C(=C4C)CCC(=O)O)N3)C(C)O)C

InChI

InChI=1S/C34H38N4O5/c1-7-21-16(2)24-12-25-17(3)22(8-10-32(40)41)29(36-25)15-30-23(9-11-33(42)43)18(4)26(37-30)14-31-34(20(6)39)19(5)27(38-31)13-28(21)35-24/h12-15,20,35,38-39H,7-11H2,1-6H3,(H,40,41)(H,42,43)

InChIKey

JYLAITRQWJPNBC-UHFFFAOYSA-N

Compound name

3-[18-(2-carboxyethyl)-8-ethyl-13-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic 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]+	583.291516	244.5
[M+Na]+	605.273458	251.9
[M-H]-	581.276964	241.2
[M+NH4]+	600.318063	251.2
[M+K]+	621.247398	248.1
[M+H-H2O]+	565.281500	245.7
[M+HCOO]-	627.282441	250.7
[M+CH3COO]-	641.298091	248.2
[M+Na-2H]-	603.258906	235.0
[M]+	582.28369142	254.8
[M]-	582.28478858	254.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.291516

244.5

[M+Na]+

605.273458

251.9

[M-H]-

581.276964

241.2

[M+NH4]+

600.318063

251.2

[M+K]+

621.247398

248.1

[M+H-H2O]+

565.281500

245.7

[M+HCOO]-

627.282441

250.7

[M+CH3COO]-

641.298091

248.2

[M+Na-2H]-

603.258906

235.0

[M]+

582.28369142

254.8

[M]-

582.28478858

254.8

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

Photofrin ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe