PubChemLite - 85446-72-6 (C39H59Br2NO3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C3=NC=C(C=C3)CCC(CBr)Br)C

InChI

InChI=1S/C39H59Br2NO3/c1-26(2)12-9-13-27(3)14-10-15-28(4)16-11-22-39(8)23-21-34-31(7)36(29(5)30(6)37(34)45-39)44-38(43)35-20-18-32(25-42-35)17-19-33(41)24-40/h18,20,25-28,33H,9-17,19,21-24H2,1-8H3

InChIKey

YCWMFCFXBWLYPH-UHFFFAOYSA-N

Compound name

[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(3,4-dibromobutyl)pyridine-2-carboxylate

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]+	748.29348	258.4
[M+Na]+	770.27542	259.8
[M-H]-	746.27892	263.8
[M+NH4]+	765.32002	262.7
[M+K]+	786.24936	245.1
[M+H-H2O]+	730.28346	262.5
[M+HCOO]-	792.28440	259.5
[M+CH3COO]-	806.30005	274.3
[M+Na-2H]-	768.26087	249.3
[M]+	747.28565	297.0
[M]-	747.28675	297.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

748.29348

258.4

[M+Na]+

770.27542

259.8

[M-H]-

746.27892

263.8

[M+NH4]+

765.32002

262.7

[M+K]+

786.24936

245.1

[M+H-H2O]+

730.28346

262.5

[M+HCOO]-

792.28440

259.5

[M+CH3COO]-

806.30005

274.3

[M+Na-2H]-

768.26087

249.3

[M]+

747.28565

297.0

[M]-

747.28675

297.0

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

85446-72-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe