PubChemLite - 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid (C36H40N4O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H40N4O8/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

HQRISRNXSPLHBJ-UHFFFAOYSA-N

Compound name

3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-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]+	657.29188	256.9
[M+Na]+	679.27382	267.4
[M-H]-	655.27732	255.9
[M+NH4]+	674.31842	260.0
[M+K]+	695.24776	260.1
[M+H-H2O]+	639.28186	234.9
[M+HCOO]-	701.28280	261.0
[M+CH3COO]-	715.29845	264.1
[M+Na-2H]-	677.25927	247.8
[M]+	656.28405	278.9
[M]-	656.28515	278.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.29188

256.9

[M+Na]+

679.27382

267.4

[M-H]-

655.27732

255.9

[M+NH4]+

674.31842

260.0

[M+K]+

695.24776

260.1

[M+H-H2O]+

639.28186

234.9

[M+HCOO]-

701.28280

261.0

[M+CH3COO]-

715.29845

264.1

[M+Na-2H]-

677.25927

247.8

[M]+

656.28405

278.9

[M]-

656.28515

278.9

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

3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe