Schembl4329515 (C32H32N4O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=NC(=CC1=N2)C(=C5CC)C)C(=C4C(=O)O)C)C(=C3C)CCC(=O)O)C

InChI

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

InChIKey

WEBXLTRVGVQZQZ-UHFFFAOYSA-N

Compound name

18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-2-carboxylic 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]+	537.249676	233.9
[M+Na]+	559.231618	243.8
[M-H]-	535.235124	233.7
[M+NH4]+	554.276223	244.4
[M+K]+	575.205558	239.9
[M+H-H2O]+	519.239660	234.0
[M+HCOO]-	581.240601	244.6
[M+CH3COO]-	595.256251	240.1
[M+Na-2H]-	557.217066	225.5
[M]+	536.24185142	246.2
[M]-	536.24294858	246.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.249676

233.9

[M+Na]+

559.231618

243.8

[M-H]-

535.235124

233.7

[M+NH4]+

554.276223

244.4

[M+K]+

575.205558

239.9

[M+H-H2O]+

519.239660

234.0

[M+HCOO]-

581.240601

244.6

[M+CH3COO]-

595.256251

240.1

[M+Na-2H]-

557.217066

225.5

[M]+

536.24185142

246.2

[M]-

536.24294858

246.2

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

Schembl4329515

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe