PubChemLite - Hexacarbonyl porphyrin i (C38H38N4O12)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=NC1=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=C2)N5)CC(=O)O)CCC(=O)O)C)CCC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O

InChI

InChI=1S/C38H38N4O12/c1-17-19(3-7-33(43)44)27-15-31-24(12-38(53)54)22(6-10-36(49)50)30(42-31)14-26-18(2)20(4-8-34(45)46)28(40-26)16-32-23(11-37(51)52)21(5-9-35(47)48)29(41-32)13-25(17)39-27/h13-16,41-42H,3-12H2,1-2H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)

InChIKey

PZGISDMJYOSENS-UHFFFAOYSA-N

Compound name

3-[7,12,17-tris(2-carboxyethyl)-8,18-bis(carboxymethyl)-3,13-dimethyl-22,24-dihydroporphyrin-2-yl]propanoic 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]+	743.25588	261.7
[M+Na]+	765.23782	269.8
[M-H]-	741.24132	261.5
[M+NH4]+	760.28242	264.2
[M+K]+	781.21176	262.5
[M+H-H2O]+	725.24586	239.3
[M+HCOO]-	787.24680	265.1
[M+CH3COO]-	801.26245	268.1
[M+Na-2H]-	763.22327	253.8
[M]+	742.24805	283.4
[M]-	742.24915	283.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.25588

261.7

[M+Na]+

765.23782

269.8

[M-H]-

741.24132

261.5

[M+NH4]+

760.28242

264.2

[M+K]+

781.21176

262.5

[M+H-H2O]+

725.24586

239.3

[M+HCOO]-

787.24680

265.1

[M+CH3COO]-

801.26245

268.1

[M+Na-2H]-

763.22327

253.8

[M]+

742.24805

283.4

[M]-

742.24915

283.4

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

Hexacarbonyl porphyrin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe