PubChemLite - 14945-24-5 (C52H50N8)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)N(C)C)C8=CC=C(C=C8)N(C)C)C=C4)C9=CC=C(C=C9)N(C)C)N3

InChI

InChI=1S/C52H50N8/c1-57(2)37-17-9-33(10-18-37)49-41-25-27-43(53-41)50(34-11-19-38(20-12-34)58(3)4)45-29-31-47(55-45)52(36-15-23-40(24-16-36)60(7)8)48-32-30-46(56-48)51(44-28-26-42(49)54-44)35-13-21-39(22-14-35)59(5)6/h9-32,53,56H,1-8H3

InChIKey

ONCMAEBURQZDQU-UHFFFAOYSA-N

Compound name

N,N-dimethyl-4-[10,15,20-tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline

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]+	787.42311	248.2
[M+Na]+	809.40505	250.3
[M-H]-	785.40855	262.9
[M+NH4]+	804.44965	247.8
[M+K]+	825.37899	247.7
[M+H-H2O]+	769.41309	241.9
[M+HCOO]-	831.41403	263.8
[M+CH3COO]-	845.42968	251.7
[M+Na-2H]-	807.39050	244.2
[M]+	786.41528	256.7
[M]-	786.41638	256.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.42311

248.2

[M+Na]+

809.40505

250.3

[M-H]-

785.40855

262.9

[M+NH4]+

804.44965

247.8

[M+K]+

825.37899

247.7

[M+H-H2O]+

769.41309

241.9

[M+HCOO]-

831.41403

263.8

[M+CH3COO]-

845.42968

251.7

[M+Na-2H]-

807.39050

244.2

[M]+

786.41528

256.7

[M]-

786.41638

256.7

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

14945-24-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe