PubChemLite - Dbpr112 (C32H31N5O3)

Structural Information

Molecular Formula

SMILES

CN(C)C/C=C/C(=O)NC1=CC=CC(=C1)C2=C(OC3=NC=NC(=C23)N[C@H](CO)C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C32H31N5O3/c1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)28-29-31(36-26(20-38)22-11-5-3-6-12-22)33-21-34-32(29)40-30(28)23-13-7-4-8-14-23/h3-17,19,21,26,38H,18,20H2,1-2H3,(H,35,39)(H,33,34,36)/b17-10+/t26-/m1/s1

InChIKey

NQAMTZUVRFRJCZ-VMMYIZNOSA-N

Compound name

(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide

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]+	534.24998	230.3
[M+Na]+	556.23192	233.2
[M-H]-	532.23542	241.6
[M+NH4]+	551.27652	232.0
[M+K]+	572.20586	227.9
[M+H-H2O]+	516.23996	217.0
[M+HCOO]-	578.24090	249.7
[M+CH3COO]-	592.25655	236.0
[M+Na-2H]-	554.21737	231.6
[M]+	533.24215	232.8
[M]-	533.24325	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.24998

230.3

[M+Na]+

556.23192

233.2

[M-H]-

532.23542

241.6

[M+NH4]+

551.27652

232.0

[M+K]+

572.20586

227.9

[M+H-H2O]+

516.23996

217.0

[M+HCOO]-

578.24090

249.7

[M+CH3COO]-

592.25655

236.0

[M+Na-2H]-

554.21737

231.6

[M]+

533.24215

232.8

[M]-

533.24325

232.8

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

Dbpr112

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe