PubChemLite - 85446-74-8 (C39H60BrNO3)

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)CCCCBr)C

InChI

InChI=1S/C39H60BrNO3/c1-27(2)14-11-15-28(3)16-12-17-29(4)18-13-23-39(8)24-22-34-32(7)36(30(5)31(6)37(34)44-39)43-38(42)35-21-20-33(26-41-35)19-9-10-25-40/h20-21,26-29H,9-19,22-25H2,1-8H3

InChIKey

KMOLSYOFNJINTA-UHFFFAOYSA-N

Compound name

[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(4-bromobutyl)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]+	670.38298	270.0
[M+Na]+	692.36492	272.3
[M-H]-	668.36842	275.4
[M+NH4]+	687.40952	274.5
[M+K]+	708.33886	260.3
[M+H-H2O]+	652.37296	265.1
[M+HCOO]-	714.37390	274.6
[M+CH3COO]-	728.38955	274.0
[M+Na-2H]-	690.35037	260.1
[M]+	669.37515	295.5
[M]-	669.37625	295.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

670.38298

270.0

[M+Na]+

692.36492

272.3

[M-H]-

668.36842

275.4

[M+NH4]+

687.40952

274.5

[M+K]+

708.33886

260.3

[M+H-H2O]+

652.37296

265.1

[M+HCOO]-

714.37390

274.6

[M+CH3COO]-

728.38955

274.0

[M+Na-2H]-

690.35037

260.1

[M]+

669.37515

295.5

[M]-

669.37625

295.5

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

85446-74-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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