PubChemLite - 3-[(1z,4z,9z,15z)-18-(2-carboxyethyl)-13-ethyl-3,7,12,17-tetramethyl-8-vinyl-21,23-dihydroporphyrin-2-yl]propanoic acid (C34H36N4O4)

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)C=C)C

InChI

InChI=1S/C34H36N4O4/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/h7,13-16,35-36H,1,8-12H2,2-6H3,(H,39,40)(H,41,42)

InChIKey

NHLXNZFHXCKTOX-UHFFFAOYSA-N

Compound name

3-[18-(2-carboxyethyl)-8-ethenyl-13-ethyl-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]+	565.28098	242.0
[M+Na]+	587.26292	251.2
[M-H]-	563.26642	239.7
[M+NH4]+	582.30752	250.3
[M+K]+	603.23686	245.6
[M+H-H2O]+	547.27096	242.5
[M+HCOO]-	609.27190	250.7
[M+CH3COO]-	623.28755	246.7
[M+Na-2H]-	585.24837	233.1
[M]+	564.27315	252.5
[M]-	564.27425	252.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.28098

242.0

[M+Na]+

587.26292

251.2

[M-H]-

563.26642

239.7

[M+NH4]+

582.30752

250.3

[M+K]+

603.23686

245.6

[M+H-H2O]+

547.27096

242.5

[M+HCOO]-

609.27190

250.7

[M+CH3COO]-

623.28755

246.7

[M+Na-2H]-

585.24837

233.1

[M]+

564.27315

252.5

[M]-

564.27425

252.5

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

3-[(1z,4z,9z,15z)-18-(2-carboxyethyl)-13-ethyl-3,7,12,17-tetramethyl-8-vinyl-21,23-dihydroporphyrin-2-yl]propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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