PubChemLite - Photofrin porfimer sodium (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]+	583.29152	244.5
[M+Na]+	605.27346	251.9
[M-H]-	581.27696	241.2
[M+NH4]+	600.31806	251.2
[M+K]+	621.24740	248.1
[M+H-H2O]+	565.28150	245.7
[M+HCOO]-	627.28244	250.7
[M+CH3COO]-	641.29809	248.2
[M+Na-2H]-	603.25891	235.0
[M]+	582.28369	254.8
[M]-	582.28479	254.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.29152

244.5

[M+Na]+

605.27346

251.9

[M-H]-

581.27696

241.2

[M+NH4]+

600.31806

251.2

[M+K]+

621.24740

248.1

[M+H-H2O]+

565.28150

245.7

[M+HCOO]-

627.28244

250.7

[M+CH3COO]-

641.29809

248.2

[M+Na-2H]-

603.25891

235.0

[M]+

582.28369

254.8

[M]-

582.28479

254.8

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

Photofrin porfimer sodium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe