PubChemLite - 215726-57-1 (C40H24F2N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CCN2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C(=O)N(C8=O)CCC9=CC=C(C=C9)F)C2=O)F

InChI

InChI=1S/C40H24F2N2O4/c41-23-5-1-21(2-6-23)17-19-43-37(45)29-13-9-25-27-11-15-31-36-32(40(48)44(39(31)47)20-18-22-3-7-24(42)8-4-22)16-12-28(34(27)36)26-10-14-30(38(43)46)35(29)33(25)26/h1-16H,17-20H2

InChIKey

NTVKTKREOVPUHX-UHFFFAOYSA-N

Compound name

7,18-bis[2-(4-fluorophenyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

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]+	635.17768	262.2
[M+Na]+	657.15962	269.2
[M-H]-	633.16312	267.3
[M+NH4]+	652.20422	264.6
[M+K]+	673.13356	259.7
[M+H-H2O]+	617.16766	239.8
[M+HCOO]-	679.16860	264.9
[M+CH3COO]-	693.18425	263.7
[M+Na-2H]-	655.14507	261.2
[M]+	634.16985	264.8
[M]-	634.17095	264.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.17768

262.2

[M+Na]+

657.15962

269.2

[M-H]-

633.16312

267.3

[M+NH4]+

652.20422

264.6

[M+K]+

673.13356

259.7

[M+H-H2O]+

617.16766

239.8

[M+HCOO]-

679.16860

264.9

[M+CH3COO]-

693.18425

263.7

[M+Na-2H]-

655.14507

261.2

[M]+

634.16985

264.8

[M]-

634.17095

264.8

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

215726-57-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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