Ns00053335 (C32H32N4O4)

Structural Information

Molecular Formula

SMILES

CC1=CC2=CC3=NC(=CC4=NC(=CC5=NC(=CC1=N2)C=C5C)C(=C4CCC(=O)OC)C)C(=C3C)CCC(=O)OC

InChI

InChI=1S/C32H32N4O4/c1-17-11-22-14-27-19(3)23(7-9-31(37)39-5)29(35-27)16-30-24(8-10-32(38)40-6)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22/h11-16H,7-10H2,1-6H3

InChIKey

ZNCAVGHYEDBTBT-UHFFFAOYSA-N

Compound name

methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-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]+	537.249676	231.9
[M+Na]+	559.231618	241.5
[M-H]-	535.235124	233.4
[M+NH4]+	554.276223	243.4
[M+K]+	575.205558	238.6
[M+H-H2O]+	519.239660	230.5
[M+HCOO]-	581.240601	245.6
[M+CH3COO]-	595.256251	238.9
[M+Na-2H]-	557.217066	225.1
[M]+	536.24185142	246.4
[M]-	536.24294858	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.249676

231.9

[M+Na]+

559.231618

241.5

[M-H]-

535.235124

233.4

[M+NH4]+

554.276223

243.4

[M+K]+

575.205558

238.6

[M+H-H2O]+

519.239660

230.5

[M+HCOO]-

581.240601

245.6

[M+CH3COO]-

595.256251

238.9

[M+Na-2H]-

557.217066

225.1

[M]+

536.24185142

246.4

[M]-

536.24294858

246.4

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

Ns00053335

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe