Uroporphyrin i octamethyl ester (C48H54N4O16)

Structural Information

Molecular Formula

SMILES

COC(=O)CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CC(=O)OC)CCC(=O)OC)C(=C4CCC(=O)OC)CC(=O)OC)C(=C3CCC(=O)OC)CC(=O)OC)CC(=O)OC

InChI

InChI=1S/C48H54N4O16/c1-61-41(53)13-9-25-29(17-45(57)65-5)37-22-34-27(11-15-43(55)63-3)31(19-47(59)67-7)39(51-34)24-36-28(12-16-44(56)64-4)32(20-48(60)68-8)40(52-36)23-35-26(10-14-42(54)62-2)30(18-46(58)66-6)38(50-35)21-33(25)49-37/h21-24,49-50H,9-20H2,1-8H3

InChIKey

KBKZLUAVUDHBNV-UHFFFAOYSA-N

Compound name

methyl 3-[3,8,13,18-tetrakis(2-methoxy-2-oxoethyl)-7,12,17-tris(3-methoxy-3-oxopropyl)-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]+	943.360726	280.5
[M+Na]+	965.342668	287.7
[M-H]-	941.346174	282.7
[M+NH4]+	960.387273	283.1
[M+K]+	981.316608	275.6
[M+H-H2O]+	925.350710	258.4
[M+HCOO]-	987.351651	283.7
[M+CH3COO]-	1001.367301	286.2
[M+Na-2H]-	963.328116	275.4
[M]+	942.35290142	303.9
[M]-	942.35399858	303.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

943.360726

280.5

[M+Na]+

965.342668

287.7

[M-H]-

941.346174

282.7

[M+NH4]+

960.387273

283.1

[M+K]+

981.316608

275.6

[M+H-H2O]+

925.350710

258.4

[M+HCOO]-

987.351651

283.7

[M+CH3COO]-

1001.367301

286.2

[M+Na-2H]-

963.328116

275.4

[M]+

942.35290142

303.9

[M]-

942.35399858

303.9

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

Uroporphyrin i octamethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe