PubChemLite - 85446-82-8 (C39H60ClNO4)

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)OCCCCCl)C

InChI

InChI=1S/C39H60ClNO4/c1-27(2)14-11-15-28(3)16-12-17-29(4)18-13-22-39(8)23-21-34-32(7)36(30(5)31(6)37(34)45-39)44-38(42)35-20-19-33(26-41-35)43-25-10-9-24-40/h19-20,26-29H,9-18,21-25H2,1-8H3

InChIKey

WLKSLWBWRZSBIL-UHFFFAOYSA-N

Compound name

[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(4-chlorobutoxy)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]+	642.42838	268.0
[M+Na]+	664.41032	268.7
[M-H]-	640.41382	271.4
[M+NH4]+	659.45492	270.4
[M+K]+	680.38426	263.6
[M+H-H2O]+	624.41836	257.4
[M+HCOO]-	686.41930	270.6
[M+CH3COO]-	700.43495	275.5
[M+Na-2H]-	662.39577	257.3
[M]+	641.42055	279.9
[M]-	641.42165	279.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.42838

268.0

[M+Na]+

664.41032

268.7

[M-H]-

640.41382

271.4

[M+NH4]+

659.45492

270.4

[M+K]+

680.38426

263.6

[M+H-H2O]+

624.41836

257.4

[M+HCOO]-

686.41930

270.6

[M+CH3COO]-

700.43495

275.5

[M+Na-2H]-

662.39577

257.3

[M]+

641.42055

279.9

[M]-

641.42165

279.9

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

85446-82-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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