PubChemLite - Einecs 225-590-9 (C40H26N2O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C(=O)N(C8=O)C9=CC(=CC(=C9)C)C)C2=O)C

InChI

InChI=1S/C40H26N2O4/c1-19-13-20(2)16-23(15-19)41-37(43)29-9-5-25-27-7-11-31-36-32(40(46)42(39(31)45)24-17-21(3)14-22(4)18-24)12-8-28(34(27)36)26-6-10-30(38(41)44)35(29)33(25)26/h5-18H,1-4H3

InChIKey

FDXVHZCFTCIKDD-UHFFFAOYSA-N

Compound name

7,18-bis(3,5-dimethylphenyl)-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]+	599.19658	257.8
[M+Na]+	621.17852	265.8
[M-H]-	597.18202	265.9
[M+NH4]+	616.22312	262.0
[M+K]+	637.15246	258.0
[M+H-H2O]+	581.18656	237.4
[M+HCOO]-	643.18750	262.2
[M+CH3COO]-	657.20315	260.9
[M+Na-2H]-	619.16397	256.5
[M]+	598.18875	262.7
[M]-	598.18985	262.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.19658

257.8

[M+Na]+

621.17852

265.8

[M-H]-

597.18202

265.9

[M+NH4]+

616.22312

262.0

[M+K]+

637.15246

258.0

[M+H-H2O]+

581.18656

237.4

[M+HCOO]-

643.18750

262.2

[M+CH3COO]-

657.20315

260.9

[M+Na-2H]-

619.16397

256.5

[M]+

598.18875

262.7

[M]-

598.18985

262.7

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

Einecs 225-590-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe