PubChemLite - Ecf506 (C26H38N8O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NC1=C(C=C(C=C1)C2=NN(C3=NC=NC(=C23)N)CCN4CCC(CC4)N(C)C)OC

InChI

InChI=1S/C26H38N8O3/c1-26(2,3)37-25(35)30-19-8-7-17(15-20(19)36-6)22-21-23(27)28-16-29-24(21)34(31-22)14-13-33-11-9-18(10-12-33)32(4)5/h7-8,15-16,18H,9-14H2,1-6H3,(H,30,35)(H2,27,28,29)

InChIKey

GMPQGWXPDRNCBL-UHFFFAOYSA-N

Compound name

tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate

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]+	511.31398	227.8
[M+Na]+	533.29592	231.9
[M-H]-	509.29942	233.3
[M+NH4]+	528.34052	229.8
[M+K]+	549.26986	227.7
[M+H-H2O]+	493.30396	215.3
[M+HCOO]-	555.30490	241.1
[M+CH3COO]-	569.32055	255.2
[M+Na-2H]-	531.28137	227.5
[M]+	510.30615	230.3
[M]-	510.30725	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.31398

227.8

[M+Na]+

533.29592

231.9

[M-H]-

509.29942

233.3

[M+NH4]+

528.34052

229.8

[M+K]+

549.26986

227.7

[M+H-H2O]+

493.30396

215.3

[M+HCOO]-

555.30490

241.1

[M+CH3COO]-

569.32055

255.2

[M+Na-2H]-

531.28137

227.5

[M]+

510.30615

230.3

[M]-

510.30725

230.3

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

Ecf506

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe