PubChemLite - 50293-19-1 (C42H48Cl4N2O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCN1C(=C(C2=CC=CC=C21)C3(C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)O3)C5=C(N(C6=CC=CC=C65)CCCCCCCC)C)C

InChI

InChI=1S/C42H48Cl4N2O2/c1-5-7-9-11-13-19-25-47-27(3)34(29-21-15-17-23-31(29)47)42(36-33(41(49)50-42)37(43)39(45)40(46)38(36)44)35-28(4)48(26-20-14-12-10-8-6-2)32-24-18-16-22-30(32)35/h15-18,21-24H,5-14,19-20,25-26H2,1-4H3

InChIKey

PSGMBHLSJFAHLW-UHFFFAOYSA-N

Compound name

4,5,6,7-tetrachloro-3,3-bis(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one

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]+	753.25428	292.0
[M+Na]+	775.23622	302.4
[M-H]-	751.23972	298.7
[M+NH4]+	770.28082	297.7
[M+K]+	791.21016	292.4
[M+H-H2O]+	735.24426	281.4
[M+HCOO]-	797.24520	286.6
[M+CH3COO]-	811.26085	294.4
[M+Na-2H]-	773.22167	276.5
[M]+	752.24645	307.5
[M]-	752.24755	307.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

753.25428

292.0

[M+Na]+

775.23622

302.4

[M-H]-

751.23972

298.7

[M+NH4]+

770.28082

297.7

[M+K]+

791.21016

292.4

[M+H-H2O]+

735.24426

281.4

[M+HCOO]-

797.24520

286.6

[M+CH3COO]-

811.26085

294.4

[M+Na-2H]-

773.22167

276.5

[M]+

752.24645

307.5

[M]-

752.24755

307.5

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

50293-19-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe