PubChemLite - Dtxsid40889376 (C36H38N4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4C)C=C)C(=C3CCC(=O)OC)C)CCC(=O)OC

InChI

InChI=1S/C36H38N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h9-10,15-18,38,40H,1-2,11-14H2,3-8H3

InChIKey

KAULEVLNLNQFED-UHFFFAOYSA-N

Compound name

methyl 3-[7,12-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoate

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]+	591.29658	249.4
[M+Na]+	613.27852	261.0
[M+NH4]+	608.32312	252.1
[M+K]+	629.25246	260.9
[M-H]-	589.28202	247.4
[M+Na-2H]-	611.26397	244.1
[M]+	590.28875	250.1
[M]-	590.28985	250.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.29658

249.4

[M+Na]+

613.27852

261.0

[M+NH4]+

608.32312

252.1

[M+K]+

629.25246

260.9

[M-H]-

589.28202

247.4

[M+Na-2H]-

611.26397

244.1

[M]+

590.28875

250.1

[M]-

590.28985

250.1

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

Dtxsid40889376

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe