PubChemLite - N-methylprotoporphyrin (C35H36N4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5C)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C

InChI

InChI=1S/C35H36N4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28/h8-9,14-17,37H,1-2,10-13H2,3-7H3,(H,40,41)(H,42,43)

InChIKey

PWQMZDDLPYUOLU-UHFFFAOYSA-N

Compound name

3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,22-pentamethyl-23H-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]+	577.28098	246.3
[M+Na]+	599.26292	257.8
[M+NH4]+	594.30752	248.8
[M+K]+	615.23686	258.4
[M-H]-	575.26642	244.0
[M+Na-2H]-	597.24837	240.5
[M]+	576.27315	246.9
[M]-	576.27425	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.28098

246.3

[M+Na]+

599.26292

257.8

[M+NH4]+

594.30752

248.8

[M+K]+

615.23686

258.4

[M-H]-

575.26642

244.0

[M+Na-2H]-

597.24837

240.5

[M]+

576.27315

246.9

[M]-

576.27425

246.9

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

N-methylprotoporphyrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe