PubChemLite - Mntde-2-imp5+ (C48H58N12)

Structural Information

Molecular Formula

SMILES

CCN1C=C[N+](=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=[N+](C=CN7CC)CC)C8=[N+](C=CN8CC)CC)C=C4)C9=[N+](C=CN9CC)CC)N3)CC

InChI

InChI=1S/C48H57N12/c1-9-53-25-26-54(10-2)45(53)41-33-17-19-35(49-33)42(46-55(11-3)27-28-56(46)12-4)37-21-23-39(51-37)44(48-59(15-7)31-32-60(48)16-8)40-24-22-38(52-40)43(36-20-18-34(41)50-36)47-57(13-5)29-30-58(47)14-6/h17-32H,9-16H2,1-8H3,(H,49,50,51,52)/q+3/p+1

InChIKey

BLFRNAAIGZNDLM-UHFFFAOYSA-O

Compound name

5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin

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]+	803.49798	231.2
[M+Na]+	825.47992	235.1
[M-H]-	801.48342	243.3
[M+NH4]+	820.52452	229.6
[M+K]+	841.45386	220.0
[M+H-H2O]+	785.48796	235.4
[M+HCOO]-	847.48890	238.9
[M+CH3COO]-	861.50455	258.5
[M+Na-2H]-	823.46537	242.4
[M]+	802.49015	240.8
[M]-	802.49125	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

803.49798

231.2

[M+Na]+

825.47992

235.1

[M-H]-

801.48342

243.3

[M+NH4]+

820.52452

229.6

[M+K]+

841.45386

220.0

[M+H-H2O]+

785.48796

235.4

[M+HCOO]-

847.48890

238.9

[M+CH3COO]-

861.50455

258.5

[M+Na-2H]-

823.46537

242.4

[M]+

802.49015

240.8

[M]-

802.49125

240.8

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

Mntde-2-imp5+

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe