PubChemLite - 3-[(3,4-dichloro-benzyl)-(3,4-dioxo-5-phenyl-pentanoyl)-amino]-n,n-dimethyl-benzamide (C27H24Cl2N2O4)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C(=O)CC3=CC=CC=C3

InChI

InChI=1S/C27H24Cl2N2O4/c1-30(2)27(35)20-9-6-10-21(15-20)31(17-19-11-12-22(28)23(29)13-19)26(34)16-25(33)24(32)14-18-7-4-3-5-8-18/h3-13,15H,14,16-17H2,1-2H3

InChIKey

NSAPVXLMMPTMOB-UHFFFAOYSA-N

Compound name

3-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]-N,N-dimethylbenzamide

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]+	511.11858	218.3
[M+Na]+	533.10052	222.6
[M-H]-	509.10402	229.2
[M+NH4]+	528.14512	225.9
[M+K]+	549.07446	218.2
[M+H-H2O]+	493.10856	209.1
[M+HCOO]-	555.10950	230.9
[M+CH3COO]-	569.12515	250.5
[M+Na-2H]-	531.08597	214.3
[M]+	510.11075	226.5
[M]-	510.11185	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.11858

218.3

[M+Na]+

533.10052

222.6

[M-H]-

509.10402

229.2

[M+NH4]+

528.14512

225.9

[M+K]+

549.07446

218.2

[M+H-H2O]+

493.10856

209.1

[M+HCOO]-

555.10950

230.9

[M+CH3COO]-

569.12515

250.5

[M+Na-2H]-

531.08597

214.3

[M]+

510.11075

226.5

[M]-

510.11185

226.5

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

3-[(3,4-dichloro-benzyl)-(3,4-dioxo-5-phenyl-pentanoyl)-amino]-n,n-dimethyl-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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