PubChemLite - Orb1309454 (C34H36N4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=CC5=C(C(=C(N5)C=C1N2)C=C)C)N4)C=C)C)C)CCC(=O)O)CCC(=O)O

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/h7-8,13-16,35-38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)

InChIKey

YLWVQFBYKLFJMB-UHFFFAOYSA-N

Compound name

3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-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	241.8
[M+Na]+	587.26292	251.1
[M-H]-	563.26642	237.9
[M+NH4]+	582.30752	249.0
[M+K]+	603.23686	244.2
[M+H-H2O]+	547.27096	243.0
[M+HCOO]-	609.27190	249.2
[M+CH3COO]-	623.28755	245.8
[M+Na-2H]-	585.24837	233.2
[M]+	564.27315	250.0
[M]-	564.27425	250.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.28098

241.8

[M+Na]+

587.26292

251.1

[M-H]-

563.26642

237.9

[M+NH4]+

582.30752

249.0

[M+K]+

603.23686

244.2

[M+H-H2O]+

547.27096

243.0

[M+HCOO]-

609.27190

249.2

[M+CH3COO]-

623.28755

245.8

[M+Na-2H]-

585.24837

233.2

[M]+

564.27315

250.0

[M]-

564.27425

250.0

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

Orb1309454

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe