PubChemLite - Harderoporphyrinogen (C35H42N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C2CC3C(=C(C(=N3)CC4C(=C(C(=N4)CC5=NC(CC(=C1CCC(=O)O)N2)C(=C5C)CCC(=O)O)C)C=C)C)CCC(=O)O

InChI

InChI=1S/C35H42N4O6/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25/h6,29-31,39H,1,7-16H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)

InChIKey

QTGZHJUSEYHULR-UHFFFAOYSA-N

Compound name

3-[13,17-bis(2-carboxyethyl)-7-ethenyl-3,8,12,18-tetramethyl-1,5,6,10,14,15,20,24-octahydroporphyrin-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]+	615.31768	250.2
[M+Na]+	637.29962	253.5
[M-H]-	613.30312	245.2
[M+NH4]+	632.34422	255.5
[M+K]+	653.27356	249.9
[M+H-H2O]+	597.30766	251.7
[M+HCOO]-	659.30860	251.1
[M+CH3COO]-	673.32425	257.6
[M+Na-2H]-	635.28507	237.1
[M]+	614.30985	255.7
[M]-	614.31095	255.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.31768

250.2

[M+Na]+

637.29962

253.5

[M-H]-

613.30312

245.2

[M+NH4]+

632.34422

255.5

[M+K]+

653.27356

249.9

[M+H-H2O]+

597.30766

251.7

[M+HCOO]-

659.30860

251.1

[M+CH3COO]-

673.32425

257.6

[M+Na-2H]-

635.28507

237.1

[M]+

614.30985

255.7

[M]-

614.31095

255.7

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

Harderoporphyrinogen

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe