PubChemLite - Tf 80 (C39H61NO3)

Structural Information

Molecular Formula

SMILES

CCCCC1=CN=C(C=C1)C(=O)OC2=C(C3=C(C(=C2C)C)OC(CC3)(C)CCCC(C)CCCC(C)CCCC(C)C)C

InChI

InChI=1S/C39H61NO3/c1-10-11-20-33-21-22-35(40-26-33)38(41)42-36-30(6)31(7)37-34(32(36)8)23-25-39(9,43-37)24-14-19-29(5)18-13-17-28(4)16-12-15-27(2)3/h21-22,26-29H,10-20,23-25H2,1-9H3

InChIKey

XTYRVANKSWHSEN-UHFFFAOYSA-N

Compound name

[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-butylpyridine-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]+	592.47243	260.5
[M+Na]+	614.45437	260.6
[M-H]-	590.45787	264.0
[M+NH4]+	609.49897	264.0
[M+K]+	630.42831	256.2
[M+H-H2O]+	574.46241	249.3
[M+HCOO]-	636.46335	267.1
[M+CH3COO]-	650.47900	270.6
[M+Na-2H]-	612.43982	249.7
[M]+	591.46460	268.4
[M]-	591.46570	268.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.47243

260.5

[M+Na]+

614.45437

260.6

[M-H]-

590.45787

264.0

[M+NH4]+

609.49897

264.0

[M+K]+

630.42831

256.2

[M+H-H2O]+

574.46241

249.3

[M+HCOO]-

636.46335

267.1

[M+CH3COO]-

650.47900

270.6

[M+Na-2H]-

612.43982

249.7

[M]+

591.46460

268.4

[M]-

591.46570

268.4

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

Tf 80

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe