PubChemLite - Einecs 274-207-1 (C46H62N2O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCOC(=O)C1=CC2=C(C=C1)C(=O)OC2(C3=C(C=C(C=C3)N(CC)CC)OCC)C4=C(N(C5=CC=CC=C54)CC)C

InChI

InChI=1S/C46H62N2O5/c1-7-12-13-14-15-16-17-18-19-20-21-24-31-52-44(49)35-27-29-37-40(32-35)46(53-45(37)50,43-34(6)48(10-4)41-26-23-22-25-38(41)43)39-30-28-36(47(8-2)9-3)33-42(39)51-11-5/h22-23,25-30,32-33H,7-21,24,31H2,1-6H3

InChIKey

GURBNRZOMYIYBU-UHFFFAOYSA-N

Compound name

tetradecyl 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1-ethyl-2-methylindol-3-yl)-1-oxo-2-benzofuran-5-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]+	723.47318	292.6
[M+Na]+	745.45512	294.1
[M-H]-	721.45862	302.6
[M+NH4]+	740.49972	295.0
[M+K]+	761.42906	288.7
[M+H-H2O]+	705.46316	280.5
[M+HCOO]-	767.46410	306.4
[M+CH3COO]-	781.47975	293.1
[M+Na-2H]-	743.44057	281.5
[M]+	722.46535	307.4
[M]-	722.46645	307.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.47318

292.6

[M+Na]+

745.45512

294.1

[M-H]-

721.45862

302.6

[M+NH4]+

740.49972

295.0

[M+K]+

761.42906

288.7

[M+H-H2O]+

705.46316

280.5

[M+HCOO]-

767.46410

306.4

[M+CH3COO]-

781.47975

293.1

[M+Na-2H]-

743.44057

281.5

[M]+

722.46535

307.4

[M]-

722.46645

307.4

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

Einecs 274-207-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe