PubChemLite - Ns00123684 (C34H40N4O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(C2=CC3=C(C(=C(N3)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/C34H40N4O4/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/h13-16,35-38H,7-12H2,1-6H3,(H,39,40)(H,41,42)

InChIKey

ZVFFETCVLAKJHP-UHFFFAOYSA-N

Compound name

3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-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]+	569.31221	242.7
[M+Na]+	591.29415	251.4
[M-H]-	567.29765	238.7
[M+NH4]+	586.33875	249.8
[M+K]+	607.26809	245.6
[M+H-H2O]+	551.30219	243.7
[M+HCOO]-	613.30313	249.8
[M+CH3COO]-	627.31878	246.6
[M+Na-2H]-	589.27960	234.1
[M]+	568.30438	252.1
[M]-	568.30548	252.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.31221

242.7

[M+Na]+

591.29415

251.4

[M-H]-

567.29765

238.7

[M+NH4]+

586.33875

249.8

[M+K]+

607.26809

245.6

[M+H-H2O]+

551.30219

243.7

[M+HCOO]-

613.30313

249.8

[M+CH3COO]-

627.31878

246.6

[M+Na-2H]-

589.27960

234.1

[M]+

568.30438

252.1

[M]-

568.30548

252.1

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

Ns00123684

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe