PubChemLite - Mesoporphyrin ix (C34H38N4O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C)CC)C

InChI

InChI=1S/C34H38N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h13-16,35-36H,7-12H2,1-6H3,(H,39,40)(H,41,42)

InChIKey

NCAJWYASAWUEBY-UHFFFAOYSA-N

Compound name

3-[18-(2-carboxyethyl)-8,13-diethyl-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]+	567.29658	242.6
[M+Na]+	589.27852	251.4
[M-H]-	565.28202	240.3
[M+NH4]+	584.32312	250.8
[M+K]+	605.25246	246.4
[M+H-H2O]+	549.28656	243.0
[M+HCOO]-	611.28750	251.1
[M+CH3COO]-	625.30315	247.2
[M+Na-2H]-	587.26397	233.6
[M]+	566.28875	253.7
[M]-	566.28985	253.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.29658

242.6

[M+Na]+

589.27852

251.4

[M-H]-

565.28202

240.3

[M+NH4]+

584.32312

250.8

[M+K]+

605.25246

246.4

[M+H-H2O]+

549.28656

243.0

[M+HCOO]-

611.28750

251.1

[M+CH3COO]-

625.30315

247.2

[M+Na-2H]-

587.26397

233.6

[M]+

566.28875

253.7

[M]-

566.28985

253.7

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

Mesoporphyrin ix

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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