PubChemLite - Bdtx-1535 (C30H30ClFN6O2)

Structural Information

Molecular Formula

SMILES

CN1C[C@H]2C[C@]2(C1)C#CC3=CC4=C(C=C3NC(=O)/C=C/CN5CCOCC5)C(=NC=N4)NC6=C(C(=CC=C6)Cl)F

InChI

InChI=1S/C30H30ClFN6O2/c1-37-17-21-16-30(21,18-37)8-7-20-14-26-22(29(34-19-33-26)36-24-5-2-4-23(31)28(24)32)15-25(20)35-27(39)6-3-9-38-10-12-40-13-11-38/h2-6,14-15,19,21H,9-13,16-18H2,1H3,(H,35,39)(H,33,34,36)/b6-3+/t21-,30+/m1/s1

InChIKey

LMOVDLRMIRLIJF-TUVXKDNKSA-N

Compound name

(E)-N-[4-(3-chloro-2-fluoroanilino)-7-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]quinazolin-6-yl]-4-morpholin-4-ylbut-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]+	561.21755	226.8
[M+Na]+	583.19949	240.1
[M-H]-	559.20299	230.5
[M+NH4]+	578.24409	226.2
[M+K]+	599.17343	224.2
[M+H-H2O]+	543.20753	210.5
[M+HCOO]-	605.20847	228.7
[M+CH3COO]-	619.22412	230.2
[M+Na-2H]-	581.18494	224.4
[M]+	560.20972	222.9
[M]-	560.21082	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.21755

226.8

[M+Na]+

583.19949

240.1

[M-H]-

559.20299

230.5

[M+NH4]+

578.24409

226.2

[M+K]+

599.17343

224.2

[M+H-H2O]+

543.20753

210.5

[M+HCOO]-

605.20847

228.7

[M+CH3COO]-

619.22412

230.2

[M+Na-2H]-

581.18494

224.4

[M]+

560.20972

222.9

[M]-

560.21082

222.9

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

Bdtx-1535

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe