PubChemLite - 1(3h)-isobenzofuranone, 3-4-(diethylamino)-2-ethoxyphenyl-3-(2-methyl-1-octyl-1h-indol-3-yl)- (C37H46N2O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCN1C(=C(C2=CC=CC=C21)C3(C4=CC=CC=C4C(=O)O3)C5=C(C=C(C=C5)N(CC)CC)OCC)C

InChI

InChI=1S/C37H46N2O3/c1-6-10-11-12-13-18-25-39-27(5)35(30-20-15-17-22-33(30)39)37(31-21-16-14-19-29(31)36(40)42-37)32-24-23-28(38(7-2)8-3)26-34(32)41-9-4/h14-17,19-24,26H,6-13,18,25H2,1-5H3

InChIKey

CRXPGHGHRBXGLG-UHFFFAOYSA-N

Compound name

3-[4-(diethylamino)-2-ethoxyphenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one

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]+	567.35808	250.1
[M+Na]+	589.34002	256.1
[M-H]-	565.34352	261.8
[M+NH4]+	584.38462	259.5
[M+K]+	605.31396	250.1
[M+H-H2O]+	549.34806	239.1
[M+HCOO]-	611.34900	268.1
[M+CH3COO]-	625.36465	263.9
[M+Na-2H]-	587.32547	244.4
[M]+	566.35025	260.8
[M]-	566.35135	260.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.35808

250.1

[M+Na]+

589.34002

256.1

[M-H]-

565.34352

261.8

[M+NH4]+

584.38462

259.5

[M+K]+

605.31396

250.1

[M+H-H2O]+

549.34806

239.1

[M+HCOO]-

611.34900

268.1

[M+CH3COO]-

625.36465

263.9

[M+Na-2H]-

587.32547

244.4

[M]+

566.35025

260.8

[M]-

566.35135

260.8

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

1(3h)-isobenzofuranone, 3-4-(diethylamino)-2-ethoxyphenyl-3-(2-methyl-1-octyl-1h-indol-3-yl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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