PubChemLite - Epitope id:164034 (C35H42N4O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(C2=CC3=C(C(=C(N3C)C=C4C(=C(C(=CC5=C(C(=C(N5)C=C1N2)C)CCC(=O)O)N4)CCC(=O)O)C)C)CC)C

InChI

InChI=1S/C35H42N4O4/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/h14-17,36-38H,8-13H2,1-7H3,(H,40,41)(H,42,43)

InChIKey

BYDLPMHVBOTVON-UHFFFAOYSA-N

Compound name

3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17,22-pentamethyl-23,24-dihydro-21H-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]+	583.32788	248.4
[M+Na]+	605.30982	257.7
[M-H]-	581.31332	245.6
[M+NH4]+	600.35442	255.8
[M+K]+	621.28376	252.2
[M+H-H2O]+	565.31786	249.3
[M+HCOO]-	627.31880	256.3
[M+CH3COO]-	641.33445	252.6
[M+Na-2H]-	603.29527	238.8
[M]+	582.32005	259.8
[M]-	582.32115	259.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.32788

248.4

[M+Na]+

605.30982

257.7

[M-H]-

581.31332

245.6

[M+NH4]+

600.35442

255.8

[M+K]+

621.28376

252.2

[M+H-H2O]+

565.31786

249.3

[M+HCOO]-

627.31880

256.3

[M+CH3COO]-

641.33445

252.6

[M+Na-2H]-

603.29527

238.8

[M]+

582.32005

259.8

[M]-

582.32115

259.8

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

Epitope id:164034

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe