PubChemLite - Mtor inhibitor-3 (C25H30N8O2)

Structural Information

Molecular Formula

SMILES

CCNC(=O)NC1=CC=C(C=C1)C2=NC3=C(CCN(C3)C4=NC=CC=N4)C(=N2)N5CCOC[C@@H]5C

InChI

InChI=1S/C25H30N8O2/c1-3-26-25(34)29-19-7-5-18(6-8-19)22-30-21-15-32(24-27-10-4-11-28-24)12-9-20(21)23(31-22)33-13-14-35-16-17(33)2/h4-8,10-11,17H,3,9,12-16H2,1-2H3,(H2,26,29,34)/t17-/m0/s1

InChIKey

WQBAZXIQANTUOY-KRWDZBQOSA-N

Compound name

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

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]+	475.25646	217.4
[M+Na]+	497.23840	231.2
[M+NH4]+	492.28300	221.5
[M+K]+	513.21234	224.2
[M-H]-	473.24190	224.5
[M+Na-2H]-	495.22385	224.5
[M]+	474.24863	221.1
[M]-	474.24973	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.25646

217.4

[M+Na]+

497.23840

231.2

[M+NH4]+

492.28300

221.5

[M+K]+

513.21234

224.2

[M-H]-

473.24190

224.5

[M+Na-2H]-

495.22385

224.5

[M]+

474.24863

221.1

[M]-

474.24973

221.1

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

Mtor inhibitor-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe