PubChemLite - 118458-57-4 (C22H15N3O4)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)C3=C4C(=C5C6=C(C=C(C=C6)OC)NC5=C3N2)C(=O)NC4=O

InChI

InChI=1S/C22H15N3O4/c1-28-9-3-5-11-13(7-9)23-19-15(11)17-18(22(27)25-21(17)26)16-12-6-4-10(29-2)8-14(12)24-20(16)19/h3-8,23-24H,1-2H3,(H,25,26,27)

InChIKey

PHOPMJNJEYAORG-UHFFFAOYSA-N

Compound name

6,20-dimethoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-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]+	386.11354	188.5
[M+Na]+	408.09548	202.7
[M-H]-	384.09898	193.1
[M+NH4]+	403.14008	205.3
[M+K]+	424.06942	194.7
[M+H-H2O]+	368.10352	182.7
[M+HCOO]-	430.10446	204.7
[M+CH3COO]-	444.12011	199.4
[M+Na-2H]-	406.08093	189.9
[M]+	385.10571	195.8
[M]-	385.10681	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.11354

188.5

[M+Na]+

408.09548

202.7

[M-H]-

384.09898

193.1

[M+NH4]+

403.14008

205.3

[M+K]+

424.06942

194.7

[M+H-H2O]+

368.10352

182.7

[M+HCOO]-

430.10446

204.7

[M+CH3COO]-

444.12011

199.4

[M+Na-2H]-

406.08093

189.9

[M]+

385.10571

195.8

[M]-

385.10681

195.8

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

118458-57-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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