PubChemLite - Chembl5188373 (C32H42BrN6O5P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N2CCC(CC2)N3CC(C3)COC)OC)NC4=NC=C(C(=N4)NC5=C(C6=C(C=C5)OCCO6)P(=O)(C)C)Br

InChI

InChI=1S/C32H42BrN6O5P/c1-20-14-25(28(42-3)15-26(20)38-10-8-22(9-11-38)39-17-21(18-39)19-41-2)36-32-34-16-23(33)31(37-32)35-24-6-7-27-29(44-13-12-43-27)30(24)45(4,5)40/h6-7,14-16,21-22H,8-13,17-19H2,1-5H3,(H2,34,35,36,37)

InChIKey

LVLFSSZNAIKYCD-UHFFFAOYSA-N

Compound name

5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]-5-methylphenyl]pyrimidine-2,4-diamine

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]+	701.22103	263.9
[M+Na]+	723.20297	264.2
[M-H]-	699.20647	273.2
[M+NH4]+	718.24757	252.8
[M+K]+	739.17691	259.8
[M+H-H2O]+	683.21101	246.6
[M+HCOO]-	745.21195	270.4
[M+CH3COO]-	759.22760	278.2
[M+Na-2H]-	721.18842	257.7
[M]+	700.21320	286.7
[M]-	700.21430	286.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.22103

263.9

[M+Na]+

723.20297

264.2

[M-H]-

699.20647

273.2

[M+NH4]+

718.24757

252.8

[M+K]+

739.17691

259.8

[M+H-H2O]+

683.21101

246.6

[M+HCOO]-

745.21195

270.4

[M+CH3COO]-

759.22760

278.2

[M+Na-2H]-

721.18842

257.7

[M]+

700.21320

286.7

[M]-

700.21430

286.7

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

Chembl5188373

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe