PubChemLite - 115662-06-1 (C24H6Cl4N2O4)

Structural Information

Molecular Formula

SMILES

C1=C2C3=C4C(=C1Cl)C5=C(C=C6C7=C5C(=C(C=C7C(=O)NC6=O)Cl)C4=C(C=C3C(=O)NC2=O)Cl)Cl

InChI

InChI=1S/C24H6Cl4N2O4/c25-9-1-5-13-6(22(32)29-21(5)31)2-11(27)17-18-12(28)4-8-14-7(23(33)30-24(8)34)3-10(26)16(20(14)18)15(9)19(13)17/h1-4H,(H,29,31,32)(H,30,33,34)

InChIKey

SOGFVOVSOPPQPF-UHFFFAOYSA-N

Compound name

11,14,22,26-tetrachloro-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-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]+	526.91542	208.4
[M+Na]+	548.89736	221.7
[M-H]-	524.90086	207.2
[M+NH4]+	543.94196	218.7
[M+K]+	564.87130	215.5
[M+H-H2O]+	508.90540	200.0
[M+HCOO]-	570.90634	197.9
[M+CH3COO]-	584.92199	214.0
[M+Na-2H]-	546.88281	211.1
[M]+	525.90759	217.0
[M]-	525.90869	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.91542

208.4

[M+Na]+

548.89736

221.7

[M-H]-

524.90086

207.2

[M+NH4]+

543.94196

218.7

[M+K]+

564.87130

215.5

[M+H-H2O]+

508.90540

200.0

[M+HCOO]-

570.90634

197.9

[M+CH3COO]-

584.92199

214.0

[M+Na-2H]-

546.88281

211.1

[M]+

525.90759

217.0

[M]-

525.90869

217.0

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

115662-06-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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