Db03727 (C36H38N4O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=N5)C=C1N2)CCC(=O)O)C)CCC(=O)O)C)C(=C3C)CCC(=O)O)CCC(=O)O

InChI

InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)

InChIKey

VORBHEGMEBOMMB-UHFFFAOYSA-N

Compound name

3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,23-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]+	655.276276	257.3
[M+Na]+	677.258218	267.5
[M-H]-	653.261724	256.3
[M+NH4]+	672.302823	260.2
[M+K]+	693.232158	259.4
[M+H-H2O]+	637.266260	235.5
[M+HCOO]-	699.267201	261.2
[M+CH3COO]-	713.282851	264.3
[M+Na-2H]-	675.243666	248.3
[M]+	654.26845142	278.1
[M]-	654.26954858	278.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.276276

257.3

[M+Na]+

677.258218

267.5

[M-H]-

653.261724

256.3

[M+NH4]+

672.302823

260.2

[M+K]+

693.232158

259.4

[M+H-H2O]+

637.266260

235.5

[M+HCOO]-

699.267201

261.2

[M+CH3COO]-

713.282851

264.3

[M+Na-2H]-

675.243666

248.3

[M]+

654.26845142

278.1

[M]-

654.26954858

278.1

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

Db03727

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe