PubChemLite - Coproporphyrin iii tetramethyl ester (C40H46N4O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)OC)C)CCC(=O)OC)C)CCC(=O)OC)CCC(=O)OC

InChI

InChI=1S/C40H46N4O8/c1-21-25(9-13-37(45)49-5)33-18-31-23(3)26(10-14-38(46)50-6)34(43-31)19-32-24(4)28(12-16-40(48)52-8)36(44-32)20-35-27(11-15-39(47)51-7)22(2)30(42-35)17-29(21)41-33/h17-20,42,44H,9-16H2,1-8H3

InChIKey

MVHPHWXMJJZYNL-UHFFFAOYSA-N

Compound name

methyl 3-[8,13,18-tris(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-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]+	711.33882	272.0
[M+Na]+	733.32076	276.4
[M-H]-	709.32426	271.3
[M+NH4]+	728.36536	274.9
[M+K]+	749.29470	275.8
[M+H-H2O]+	693.32880	272.2
[M+HCOO]-	755.32974	279.7
[M+CH3COO]-	769.34539	273.6
[M+Na-2H]-	731.30621	261.3
[M]+	710.33099	289.6
[M]-	710.33209	289.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

711.33882

272.0

[M+Na]+

733.32076

276.4

[M-H]-

709.32426

271.3

[M+NH4]+

728.36536

274.9

[M+K]+

749.29470

275.8

[M+H-H2O]+

693.32880

272.2

[M+HCOO]-

755.32974

279.7

[M+CH3COO]-

769.34539

273.6

[M+Na-2H]-

731.30621

261.3

[M]+

710.33099

289.6

[M]-

710.33209

289.6

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

Coproporphyrin iii tetramethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe