PubChemLite - Dl-alpha-tocopheryl 5-(4-chlorophenyloxy)picolinate (C41H56ClNO4)

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)OC4=CC=C(C=C4)Cl)C

InChI

InChI=1S/C41H56ClNO4/c1-27(2)12-9-13-28(3)14-10-15-29(4)16-11-24-41(8)25-23-36-32(7)38(30(5)31(6)39(36)47-41)46-40(44)37-22-21-35(26-43-37)45-34-19-17-33(42)18-20-34/h17-22,26-29H,9-16,23-25H2,1-8H3

InChIKey

LCZGCUDXXXLFQN-UHFFFAOYSA-N

Compound name

[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(4-chlorophenoxy)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]+	662.39708	271.6
[M+Na]+	684.37902	273.2
[M-H]-	660.38252	278.5
[M+NH4]+	679.42362	272.6
[M+K]+	700.35296	268.0
[M+H-H2O]+	644.38706	259.1
[M+HCOO]-	706.38800	274.5
[M+CH3COO]-	720.40365	278.3
[M+Na-2H]-	682.36447	261.2
[M]+	661.38925	281.6
[M]-	661.39035	281.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.39708

271.6

[M+Na]+

684.37902

273.2

[M-H]-

660.38252

278.5

[M+NH4]+

679.42362

272.6

[M+K]+

700.35296

268.0

[M+H-H2O]+

644.38706

259.1

[M+HCOO]-

706.38800

274.5

[M+CH3COO]-

720.40365

278.3

[M+Na-2H]-

682.36447

261.2

[M]+

661.38925

281.6

[M]-

661.39035

281.6

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

Dl-alpha-tocopheryl 5-(4-chlorophenyloxy)picolinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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