PubChemLite - 1324-26-1 (C28H9Cl3N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)N=C5C(=N4)C=CC6=C5C(=O)C7=CC(=C(C(=C7C6=O)Cl)Cl)Cl

InChI

InChI=1S/C28H9Cl3N2O4/c29-15-9-14-18(22(31)21(15)30)27(36)13-6-8-17-24(20(13)28(14)37)33-16-7-5-12-19(23(16)32-17)26(35)11-4-2-1-3-10(11)25(12)34/h1-9H

InChIKey

COZWDIZAJASFNZ-UHFFFAOYSA-N

Compound name

8,9,10-trichloro-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4(13),6,8,10,14,16,19(28),21,23,25,29-tridecaene-5,12,20,27-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]+	542.97005	219.4
[M+Na]+	564.95199	237.7
[M-H]-	540.95549	225.7
[M+NH4]+	559.99659	229.5
[M+K]+	580.92593	229.7
[M+H-H2O]+	524.96003	206.9
[M+HCOO]-	586.96097	222.0
[M+CH3COO]-	600.97662	228.1
[M+Na-2H]-	562.93744	225.9
[M]+	541.96222	233.3
[M]-	541.96332	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.97005

219.4

[M+Na]+

564.95199

237.7

[M-H]-

540.95549

225.7

[M+NH4]+

559.99659

229.5

[M+K]+

580.92593

229.7

[M+H-H2O]+

524.96003

206.9

[M+HCOO]-

586.96097

222.0

[M+CH3COO]-

600.97662

228.1

[M+Na-2H]-

562.93744

225.9

[M]+

541.96222

233.3

[M]-

541.96332

233.3

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

1324-26-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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