PubChemLite - 20981-12-8 (C39H28F3N5O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)N=NC3=C(C(=CC4=CC=CC=C43)C(=O)NC5=CC=C(C=C5)NC(=O)C6=CC=CC=C6)O

InChI

InChI=1S/C39H28F3N5O5/c1-52-33-19-14-25(37(50)45-29-12-7-11-26(22-29)39(40,41)42)21-32(33)46-47-34-30-13-6-5-10-24(30)20-31(35(34)48)38(51)44-28-17-15-27(16-18-28)43-36(49)23-8-3-2-4-9-23/h2-22,48H,1H3,(H,43,49)(H,44,51)(H,45,50)

InChIKey

JUYFCILENJXBKA-UHFFFAOYSA-N

Compound name

N-(4-benzamidophenyl)-3-hydroxy-4-[[2-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]diazenyl]naphthalene-2-carboxamide

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]+	704.21148	262.0
[M+Na]+	726.19342	263.3
[M-H]-	702.19692	273.8
[M+NH4]+	721.23802	258.1
[M+K]+	742.16736	259.5
[M+H-H2O]+	686.20146	244.0
[M+HCOO]-	748.20240	279.4
[M+CH3COO]-	762.21805	291.5
[M+Na-2H]-	724.17887	263.6
[M]+	703.20365	259.6
[M]-	703.20475	259.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

704.21148

262.0

[M+Na]+

726.19342

263.3

[M-H]-

702.19692

273.8

[M+NH4]+

721.23802

258.1

[M+K]+

742.16736

259.5

[M+H-H2O]+

686.20146

244.0

[M+HCOO]-

748.20240

279.4

[M+CH3COO]-

762.21805

291.5

[M+Na-2H]-

724.17887

263.6

[M]+

703.20365

259.6

[M]-

703.20475

259.6

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

20981-12-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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