PubChemLite - Schembl21362667 (C24H23N7O4)

Structural Information

Molecular Formula

SMILES

CC(C)NC(=O)C1=CN=C(C=C1)COC2=NN3C(=NN=C3C4=NOC(=C4)COC)C5=CC=CC=C52

InChI

InChI=1S/C24H23N7O4/c1-14(2)26-23(32)15-8-9-16(25-11-15)12-34-24-19-7-5-4-6-18(19)21-27-28-22(31(21)29-24)20-10-17(13-33-3)35-30-20/h4-11,14H,12-13H2,1-3H3,(H,26,32)

InChIKey

SJKIRCQVZPKJKZ-UHFFFAOYSA-N

Compound name

6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propan-2-ylpyridine-3-carboxamide

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]+	474.18843	210.8
[M+Na]+	496.17037	220.4
[M-H]-	472.17387	217.7
[M+NH4]+	491.21497	214.1
[M+K]+	512.14431	215.7
[M+H-H2O]+	456.17841	198.7
[M+HCOO]-	518.17935	227.2
[M+CH3COO]-	532.19500	218.8
[M+Na-2H]-	494.15582	212.7
[M]+	473.18060	220.4
[M]-	473.18170	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.18843

210.8

[M+Na]+

496.17037

220.4

[M-H]-

472.17387

217.7

[M+NH4]+

491.21497

214.1

[M+K]+

512.14431

215.7

[M+H-H2O]+

456.17841

198.7

[M+HCOO]-

518.17935

227.2

[M+CH3COO]-

532.19500

218.8

[M+Na-2H]-

494.15582

212.7

[M]+

473.18060

220.4

[M]-

473.18170

220.4

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

Schembl21362667

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe