PubChemLite - 85446-73-7 (C39H59Cl2NO3)

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(CCl)Cl)C

InChI

InChI=1S/C39H59Cl2NO3/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

LITFJMBDEZMSSV-UHFFFAOYSA-N

Compound name

[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(3,4-dichlorobutyl)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]+	660.39448	266.0
[M+Na]+	682.37642	267.2
[M-H]-	658.37992	269.0
[M+NH4]+	677.42102	268.5
[M+K]+	698.35036	260.8
[M+H-H2O]+	642.38446	256.7
[M+HCOO]-	704.38540	263.0
[M+CH3COO]-	718.40105	276.9
[M+Na-2H]-	680.36187	253.9
[M]+	659.38665	277.5
[M]-	659.38775	277.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.39448

266.0

[M+Na]+

682.37642

267.2

[M-H]-

658.37992

269.0

[M+NH4]+

677.42102

268.5

[M+K]+

698.35036

260.8

[M+H-H2O]+

642.38446

256.7

[M+HCOO]-

704.38540

263.0

[M+CH3COO]-

718.40105

276.9

[M+Na-2H]-

680.36187

253.9

[M]+

659.38665

277.5

[M]-

659.38775

277.5

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

85446-73-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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