Ferrocytochrome (C33H34N4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=NC1=CC3=C(C(=C(N3)C=C4C(=C(C(=CC5=NC(=C2)C(=C5CCC(=O)O)C)N4)CCC(=O)O)C)C)C=C)C

InChI

InChI=1S/C33H34N4O4/c1-7-21-18(4)26-13-28-20(6)23(9-11-33(40)41)31(37-28)15-30-22(8-10-32(38)39)19(5)27(36-30)12-24-16(2)17(3)25(34-24)14-29(21)35-26/h7,12-15,35,37H,1,8-11H2,2-6H3,(H,38,39)(H,40,41)

InChIKey

QOWIJORXMBVXII-UHFFFAOYSA-N

Compound name

3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,13,17-pentamethyl-21,22-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]+	551.265276	237.9
[M+Na]+	573.247218	247.6
[M-H]-	549.250724	235.8
[M+NH4]+	568.291823	246.8
[M+K]+	589.221158	242.1
[M+H-H2O]+	533.255260	238.6
[M+HCOO]-	595.256201	247.0
[M+CH3COO]-	609.271851	243.1
[M+Na-2H]-	571.232666	229.4
[M]+	550.25745142	248.2
[M]-	550.25854858	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.265276

237.9

[M+Na]+

573.247218

247.6

[M-H]-

549.250724

235.8

[M+NH4]+

568.291823

246.8

[M+K]+

589.221158

242.1

[M+H-H2O]+

533.255260

238.6

[M+HCOO]-

595.256201

247.0

[M+CH3COO]-

609.271851

243.1

[M+Na-2H]-

571.232666

229.4

[M]+

550.25745142

248.2

[M]-

550.25854858

248.2

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

Ferrocytochrome

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe