PubChemLite - Heptacarbonyl porphyrin i (C39H38N4O14)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=NC1=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=C2)N5)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CCC(=O)O)CC(=O)O)CCC(=O)O

InChI

InChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-30-23(11-38(54)55)20(4-8-35(48)49)28(42-30)16-32-24(12-39(56)57)21(5-9-36(50)51)29(43-32)15-31-22(10-37(52)53)19(3-7-34(46)47)27(41-31)13-25(17)40-26/h13-16,42-43H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)

InChIKey

NIGVICSDLYHPTO-UHFFFAOYSA-N

Compound name

3-[7,12,17-tris(2-carboxyethyl)-8,13,18-tris(carboxymethyl)-3-methyl-23,24-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]+	787.24574	264.3
[M+Na]+	809.22768	271.3
[M-H]-	785.23118	264.5
[M+NH4]+	804.27228	266.6
[M+K]+	825.20162	264.5
[M+H-H2O]+	769.23572	241.7
[M+HCOO]-	831.23666	267.4
[M+CH3COO]-	845.25231	270.3
[M+Na-2H]-	807.21313	257.1
[M]+	786.23791	286.1
[M]-	786.23901	286.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.24574

264.3

[M+Na]+

809.22768

271.3

[M-H]-

785.23118

264.5

[M+NH4]+

804.27228

266.6

[M+K]+

825.20162

264.5

[M+H-H2O]+

769.23572

241.7

[M+HCOO]-

831.23666

267.4

[M+CH3COO]-

845.25231

270.3

[M+Na-2H]-

807.21313

257.1

[M]+

786.23791

286.1

[M]-

786.23901

286.1

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

Heptacarbonyl porphyrin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe