PubChemLite - 6859-32-1 (C44H20N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=C1)N=C4C5=C6C(=CC=C7C6=C(C=C5)C8=CC=C9C1=C(C=CC7=C81)C1=NC5=CC=CC6=C5C(=CC=C6)N1C9=O)C(=O)N4C3=CC=C2

InChI

InChI=1S/C44H20N4O2/c49-43-29-19-15-25-24-14-18-28-40-30(44(50)48-34-12-4-8-22-6-2-10-32(36(22)34)46-42(28)48)20-16-26(38(24)40)23-13-17-27(39(29)37(23)25)41-45-31-9-1-5-21-7-3-11-33(35(21)31)47(41)43/h1-20H

InChIKey

MDFFDZMXEZGZPB-UHFFFAOYSA-N

Compound name

7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-dione

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]+	637.16588	224.6
[M+Na]+	659.14782	229.9
[M-H]-	635.15132	227.9
[M+NH4]+	654.19242	226.9
[M+K]+	675.12176	221.6
[M+H-H2O]+	619.15586	197.7
[M+HCOO]-	681.15680	225.2
[M+CH3COO]-	695.17245	225.3
[M+Na-2H]-	657.13327	235.1
[M]+	636.15805	230.2
[M]-	636.15915	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.16588

224.6

[M+Na]+

659.14782

229.9

[M-H]-

635.15132

227.9

[M+NH4]+

654.19242

226.9

[M+K]+

675.12176

221.6

[M+H-H2O]+

619.15586

197.7

[M+HCOO]-

681.15680

225.2

[M+CH3COO]-

695.17245

225.3

[M+Na-2H]-

657.13327

235.1

[M]+

636.15805

230.2

[M]-

636.15915

230.2

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

6859-32-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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