PubChemLite - N-(2,6-diisopropylphenyl)-6-(4-(1,1,3,3-tetramethylbutyl)phenoxy)-1h-benzo(d,e)isoquinoline-1,3(2h)-dione (C38H43NO3)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=CC=C1)C(C)C)N2C(=O)C3=C4C(=C(C=C3)OC5=CC=C(C=C5)C(C)(C)CC(C)(C)C)C=CC=C4C2=O

InChI

InChI=1S/C38H43NO3/c1-23(2)27-12-10-13-28(24(3)4)34(27)39-35(40)30-15-11-14-29-32(21-20-31(33(29)30)36(39)41)42-26-18-16-25(17-19-26)38(8,9)22-37(5,6)7/h10-21,23-24H,22H2,1-9H3

InChIKey

HLYXVMWDKPFROM-UHFFFAOYSA-N

Compound name

2-[2,6-di(propan-2-yl)phenyl]-6-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[de]isoquinoline-1,3-dione

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]+	562.33158	248.3
[M+Na]+	584.31352	252.2
[M-H]-	560.31702	256.1
[M+NH4]+	579.35812	252.9
[M+K]+	600.28746	246.6
[M+H-H2O]+	544.32156	235.8
[M+HCOO]-	606.32250	255.3
[M+CH3COO]-	620.33815	264.3
[M+Na-2H]-	582.29897	244.8
[M]+	561.32375	252.3
[M]-	561.32485	252.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.33158

248.3

[M+Na]+

584.31352

252.2

[M-H]-

560.31702

256.1

[M+NH4]+

579.35812

252.9

[M+K]+

600.28746

246.6

[M+H-H2O]+

544.32156

235.8

[M+HCOO]-

606.32250

255.3

[M+CH3COO]-

620.33815

264.3

[M+Na-2H]-

582.29897

244.8

[M]+

561.32375

252.3

[M]-

561.32485

252.3

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

N-(2,6-diisopropylphenyl)-6-(4-(1,1,3,3-tetramethylbutyl)phenoxy)-1h-benzo(d,e)isoquinoline-1,3(2h)-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe