PubChemLite - 103255-80-7 (C25H23ClN4O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CCN(CC1)C(=O)CC2C3=CC=CC=C3C(=O)N2C4=NC5=C(C=C4)C=CC(=N5)Cl

InChI

InChI=1S/C25H23ClN4O4/c1-15(31)34-17-10-12-29(13-11-17)23(32)14-20-18-4-2-3-5-19(18)25(33)30(20)22-9-7-16-6-8-21(26)27-24(16)28-22/h2-9,17,20H,10-14H2,1H3

InChIKey

YUKHTEFULZQGPX-UHFFFAOYSA-N

Compound name

[1-[2-[2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl]acetyl]piperidin-4-yl] acetate

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]+	479.14806	214.3
[M+Na]+	501.13000	220.9
[M-H]-	477.13350	219.7
[M+NH4]+	496.17460	220.2
[M+K]+	517.10394	213.9
[M+H-H2O]+	461.13804	201.8
[M+HCOO]-	523.13898	219.4
[M+CH3COO]-	537.15463	220.3
[M+Na-2H]-	499.11545	210.9
[M]+	478.14023	215.5
[M]-	478.14133	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.14806

214.3

[M+Na]+

501.13000

220.9

[M-H]-

477.13350

219.7

[M+NH4]+

496.17460

220.2

[M+K]+

517.10394

213.9

[M+H-H2O]+

461.13804

201.8

[M+HCOO]-

523.13898

219.4

[M+CH3COO]-

537.15463

220.3

[M+Na-2H]-

499.11545

210.9

[M]+

478.14023

215.5

[M]-

478.14133

215.5

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

103255-80-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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