PubChemLite - 6164-53-0 (C36H38N4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)OC)C)C(=C3C)CCC(=O)OC)C=C

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/h9-10,15-18,37-38H,1-2,11-14H2,3-8H3

InChIKey

LQBPATQBTSBIIH-UHFFFAOYSA-N

Compound name

methyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-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	250.1
[M+Na]+	613.27852	259.6
[M-H]-	589.28202	249.7
[M+NH4]+	608.32312	258.6
[M+K]+	629.25246	254.0
[M+H-H2O]+	573.28656	249.7
[M+HCOO]-	635.28750	261.0
[M+CH3COO]-	649.30315	255.1
[M+Na-2H]-	611.26397	240.5
[M]+	590.28875	263.2
[M]-	590.28985	263.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.29658

250.1

[M+Na]+

613.27852

259.6

[M-H]-

589.28202

249.7

[M+NH4]+

608.32312

258.6

[M+K]+

629.25246

254.0

[M+H-H2O]+

573.28656

249.7

[M+HCOO]-

635.28750

261.0

[M+CH3COO]-

649.30315

255.1

[M+Na-2H]-

611.26397

240.5

[M]+

590.28875

263.2

[M]-

590.28985

263.2

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

6164-53-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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