PubChemLite - Mti-31 (C26H30N6O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1COCCN1C2=NC3=C(C=CC(=N3)C4=CC(=CC=C4)C(=O)NC)C(=N2)N5C6CCC5COC6

InChI

InChI=1S/C26H30N6O3/c1-16-13-34-11-10-31(16)26-29-23-21(24(30-26)32-19-6-7-20(32)15-35-14-19)8-9-22(28-23)17-4-3-5-18(12-17)25(33)27-2/h3-5,8-9,12,16,19-20H,6-7,10-11,13-15H2,1-2H3,(H,27,33)/t16-,19?,20?/m0/s1

InChIKey

LVPBYQVQBZLDAU-DZIBYMRMSA-N

Compound name

N-methyl-3-[2-[(3S)-3-methylmorpholin-4-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyrimidin-7-yl]benzamide

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]+	475.24523	216.8
[M+Na]+	497.22717	220.5
[M-H]-	473.23067	222.9
[M+NH4]+	492.27177	217.7
[M+K]+	513.20111	215.5
[M+H-H2O]+	457.23521	202.3
[M+HCOO]-	519.23615	221.0
[M+CH3COO]-	533.25180	221.0
[M+Na-2H]-	495.21262	214.6
[M]+	474.23740	212.7
[M]-	474.23850	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.24523

216.8

[M+Na]+

497.22717

220.5

[M-H]-

473.23067

222.9

[M+NH4]+

492.27177

217.7

[M+K]+

513.20111

215.5

[M+H-H2O]+

457.23521

202.3

[M+HCOO]-

519.23615

221.0

[M+CH3COO]-

533.25180

221.0

[M+Na-2H]-

495.21262

214.6

[M]+

474.23740

212.7

[M]-

474.23850

212.7

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

Mti-31

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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