PubChemLite - 131-hydroxy-magnesium-protoporphyrin ix 13-monomethyl ester (C35H36N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)C(CC(=O)OC)O)C=C

InChI

InChI=1S/C35H36N4O5/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24/h8-9,12-15,32,36-37,40H,1-2,10-11,16H2,3-7H3,(H,41,42)

InChIKey

VMVBMNVHJCCUOI-UHFFFAOYSA-N

Compound name

3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-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]+	593.27583	247.7
[M+Na]+	615.25777	255.6
[M-H]-	591.26127	245.4
[M+NH4]+	610.30237	254.5
[M+K]+	631.23171	251.1
[M+H-H2O]+	575.26581	248.6
[M+HCOO]-	637.26675	255.3
[M+CH3COO]-	651.28240	251.6
[M+Na-2H]-	613.24322	237.9
[M]+	592.26800	258.4
[M]-	592.26910	258.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.27583

247.7

[M+Na]+

615.25777

255.6

[M-H]-

591.26127

245.4

[M+NH4]+

610.30237

254.5

[M+K]+

631.23171

251.1

[M+H-H2O]+

575.26581

248.6

[M+HCOO]-

637.26675

255.3

[M+CH3COO]-

651.28240

251.6

[M+Na-2H]-

613.24322

237.9

[M]+

592.26800

258.4

[M]-

592.26910

258.4

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

131-hydroxy-magnesium-protoporphyrin ix 13-monomethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe