PubChemLite - Chembl4517817 (C25H22N2O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C25H22N2O5/c1-16-15-26(23(29)17-5-3-2-4-6-17)11-12-27(16)24(30)22(28)20-9-7-19-14-21(25(31)32)10-8-18(19)13-20/h2-10,13-14,16H,11-12,15H2,1H3,(H,31,32)/t16-/m1/s1

InChIKey

VYRGMVJFHFEZPS-MRXNPFEDSA-N

Compound name

6-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]naphthalene-2-carboxylic acid

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]+	431.16014	200.7
[M+Na]+	453.14208	204.0
[M-H]-	429.14558	206.1
[M+NH4]+	448.18668	206.3
[M+K]+	469.11602	199.5
[M+H-H2O]+	413.15012	189.4
[M+HCOO]-	475.15106	211.1
[M+CH3COO]-	489.16671	227.6
[M+Na-2H]-	451.12753	198.4
[M]+	430.15231	197.6
[M]-	430.15341	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.16014

200.7

[M+Na]+

453.14208

204.0

[M-H]-

429.14558

206.1

[M+NH4]+

448.18668

206.3

[M+K]+

469.11602

199.5

[M+H-H2O]+

413.15012

189.4

[M+HCOO]-

475.15106

211.1

[M+CH3COO]-

489.16671

227.6

[M+Na-2H]-

451.12753

198.4

[M]+

430.15231

197.6

[M]-

430.15341

197.6

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

Chembl4517817

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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