85446-83-9 (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]+	662.397076	271.6
[M+Na]+	684.379018	273.2
[M-H]-	660.382524	278.5
[M+NH4]+	679.423623	272.6
[M+K]+	700.352958	268.0
[M+H-H2O]+	644.387060	259.1
[M+HCOO]-	706.388001	274.5
[M+CH3COO]-	720.403651	278.3
[M+Na-2H]-	682.364466	261.2
[M]+	661.38925142	281.6
[M]-	661.39034858	281.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.397076

271.6

[M+Na]+

684.379018

273.2

[M-H]-

660.382524

278.5

[M+NH4]+

679.423623

272.6

[M+K]+

700.352958

268.0

[M+H-H2O]+

644.387060

259.1

[M+HCOO]-

706.388001

274.5

[M+CH3COO]-

720.403651

278.3

[M+Na-2H]-

682.364466

261.2

[M]+

661.38925142

281.6

[M]-

661.39034858

281.6

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

85446-83-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe