PubChemLite - Ferroheme c(2-) (C34H38N4O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)S)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)S

InChI

InChI=1S/C34H38N4O4S2/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-38,43-44H,7-10H2,1-6H3,(H,39,40)(H,41,42)

InChIKey

QKJQLHQMYONONP-UHFFFAOYSA-N

Compound name

3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(1-sulfanylethyl)-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]+	631.24074	249.8
[M+Na]+	653.22268	258.6
[M-H]-	629.22618	247.3
[M+NH4]+	648.26728	257.3
[M+K]+	669.19662	256.5
[M+H-H2O]+	613.23072	255.6
[M+HCOO]-	675.23166	248.6
[M+CH3COO]-	689.24731	253.7
[M+Na-2H]-	651.20813	241.1
[M]+	630.23291	265.6
[M]-	630.23401	265.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.24074

249.8

[M+Na]+

653.22268

258.6

[M-H]-

629.22618

247.3

[M+NH4]+

648.26728

257.3

[M+K]+

669.19662

256.5

[M+H-H2O]+

613.23072

255.6

[M+HCOO]-

675.23166

248.6

[M+CH3COO]-

689.24731

253.7

[M+Na-2H]-

651.20813

241.1

[M]+

630.23291

265.6

[M]-

630.23401

265.6

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

Ferroheme c(2-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe