PubChemLite - Blu-554 (C24H24Cl2N4O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C(=C1Cl)C2=CC3=CN=C(N=C3C=C2)N[C@@H]4COCC[C@@H]4NC(=O)C=C)Cl)OC

InChI

InChI=1S/C24H24Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h4-6,9-11,16-17H,1,7-8,12H2,2-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1

InChIKey

MGZKYOAQVGSSGC-DLBZAZTESA-N

Compound name

N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-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]+	503.12474	219.9
[M+Na]+	525.10668	226.9
[M-H]-	501.11018	227.1
[M+NH4]+	520.15128	224.3
[M+K]+	541.08062	221.3
[M+H-H2O]+	485.11472	208.7
[M+HCOO]-	547.11566	226.1
[M+CH3COO]-	561.13131	245.2
[M+Na-2H]-	523.09213	219.6
[M]+	502.11691	224.7
[M]-	502.11801	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.12474

219.9

[M+Na]+

525.10668

226.9

[M-H]-

501.11018

227.1

[M+NH4]+

520.15128

224.3

[M+K]+

541.08062

221.3

[M+H-H2O]+

485.11472

208.7

[M+HCOO]-

547.11566

226.1

[M+CH3COO]-

561.13131

245.2

[M+Na-2H]-

523.09213

219.6

[M]+

502.11691

224.7

[M]-

502.11801

224.7

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

Blu-554

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe