PubChemLite - Nsc649583 (C24H21ClF3NO6)

Structural Information

Molecular Formula

SMILES

CC1(CC(=O)C(C(=O)C1)CC(C(=O)C2=CC=CO2)C(=O)C(=O)NC3=C(C=CC(=C3)C(F)(F)F)Cl)C

InChI

InChI=1S/C24H21ClF3NO6/c1-23(2)10-17(30)13(18(31)11-23)9-14(20(32)19-4-3-7-35-19)21(33)22(34)29-16-8-12(24(26,27)28)5-6-15(16)25/h3-8,13-14H,9-11H2,1-2H3,(H,29,34)

InChIKey

PAIPWKGPSVKMPM-UHFFFAOYSA-N

Compound name

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-4-(furan-2-yl)-2,4-dioxobutanamide

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]+	512.10823	211.4
[M+Na]+	534.09017	217.5
[M-H]-	510.09367	217.9
[M+NH4]+	529.13477	220.3
[M+K]+	550.06411	214.1
[M+H-H2O]+	494.09821	203.3
[M+HCOO]-	556.09915	219.4
[M+CH3COO]-	570.11480	242.5
[M+Na-2H]-	532.07562	206.5
[M]+	511.10040	211.9
[M]-	511.10150	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.10823

211.4

[M+Na]+

534.09017

217.5

[M-H]-

510.09367

217.9

[M+NH4]+

529.13477

220.3

[M+K]+

550.06411

214.1

[M+H-H2O]+

494.09821

203.3

[M+HCOO]-

556.09915

219.4

[M+CH3COO]-

570.11480

242.5

[M+Na-2H]-

532.07562

206.5

[M]+

511.10040

211.9

[M]-

511.10150

211.9

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

Nsc649583

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe