PubChemLite - Nsc647086 (C33H33NO6)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)C(=O)CC(=O)CC(C2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O

InChI

InChI=1S/C33H33NO6/c1-19(2)23-14-10-15-24(20(3)4)30(23)34-32(38)27(36)18-22(35)17-26(21-11-6-5-7-12-21)29-31(37)25-13-8-9-16-28(25)40-33(29)39/h5-16,19-20,26,37H,17-18H2,1-4H3,(H,34,38)

InChIKey

DJDZPJCHQJIERW-UHFFFAOYSA-N

Compound name

N-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-oxochromen-3-yl)-2,4-dioxo-6-phenylhexanamide

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]+	540.23808	233.3
[M+Na]+	562.22002	235.1
[M-H]-	538.22352	242.0
[M+NH4]+	557.26462	235.5
[M+K]+	578.19396	233.1
[M+H-H2O]+	522.22806	222.1
[M+HCOO]-	584.22900	245.9
[M+CH3COO]-	598.24465	255.8
[M+Na-2H]-	560.20547	227.7
[M]+	539.23025	236.6
[M]-	539.23135	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.23808

233.3

[M+Na]+

562.22002

235.1

[M-H]-

538.22352

242.0

[M+NH4]+

557.26462

235.5

[M+K]+

578.19396

233.1

[M+H-H2O]+

522.22806

222.1

[M+HCOO]-

584.22900

245.9

[M+CH3COO]-

598.24465

255.8

[M+Na-2H]-

560.20547

227.7

[M]+

539.23025

236.6

[M]-

539.23135

236.6

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

Nsc647086

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe