PubChemLite - 131-oxo-magnesium-protoporphyrin ix 13-monomethyl ester (C35H34N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=NC1=CC3=NC(=CC4=NC(=CC5=C(C(=C(CC(=O)OC)O)C(=C2)N5)C)C(=C4C)C=C)C(=C3C)C=C)CCC(=O)O

InChI

InChI=1S/C35H34N4O5/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/h8-9,12-15,39-40H,1-2,10-11,16H2,3-7H3,(H,41,42)

InChIKey

XDPLPCNMEINAFJ-UHFFFAOYSA-N

Compound name

3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropylidene)-3,7,12,17-tetramethyl-24H-porphyrin-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]+	591.26018	247.2
[M+Na]+	613.24212	255.1
[M-H]-	589.24562	245.6
[M+NH4]+	608.28672	254.6
[M+K]+	629.21606	250.4
[M+H-H2O]+	573.25016	247.9
[M+HCOO]-	635.25110	255.0
[M+CH3COO]-	649.26675	251.3
[M+Na-2H]-	611.22757	236.8
[M]+	590.25235	257.4
[M]-	590.25345	257.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.26018

247.2

[M+Na]+

613.24212

255.1

[M-H]-

589.24562

245.6

[M+NH4]+

608.28672

254.6

[M+K]+

629.21606

250.4

[M+H-H2O]+

573.25016

247.9

[M+HCOO]-

635.25110

255.0

[M+CH3COO]-

649.26675

251.3

[M+Na-2H]-

611.22757

236.8

[M]+

590.25235

257.4

[M]-

590.25345

257.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe