2,4-diamino-5-[3-(3-benzyloxycarbonylmethylamino-3-oxopropoxy)-4-bromo-5-methoxybenzyl]pyrimidine (C24H26BrN5O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)OCCC(=O)NCC(=O)OCC3=CC=CC=C3)Br

InChI

InChI=1S/C24H26BrN5O5/c1-33-18-10-16(9-17-12-29-24(27)30-23(17)26)11-19(22(18)25)34-8-7-20(31)28-13-21(32)35-14-15-5-3-2-4-6-15/h2-6,10-12H,7-9,13-14H2,1H3,(H,28,31)(H4,26,27,29,30)

InChIKey

JRKYONCVTVGEHY-UHFFFAOYSA-N

Compound name

benzyl 2-[3-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenoxy]propanoylamino]acetate

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]+	544.119036	215.7
[M+Na]+	566.100978	221.2
[M-H]-	542.104484	223.4
[M+NH4]+	561.145583	220.0
[M+K]+	582.074918	209.4
[M+H-H2O]+	526.109020	208.5
[M+HCOO]-	588.109961	233.2
[M+CH3COO]-	602.125611	248.8
[M+Na-2H]-	564.086426	216.4
[M]+	543.11121142	236.2
[M]-	543.11230858	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.119036

215.7

[M+Na]+

566.100978

221.2

[M-H]-

542.104484

223.4

[M+NH4]+

561.145583

220.0

[M+K]+

582.074918

209.4

[M+H-H2O]+

526.109020

208.5

[M+HCOO]-

588.109961

233.2

[M+CH3COO]-

602.125611

248.8

[M+Na-2H]-

564.086426

216.4

[M]+

543.11121142

236.2

[M]-

543.11230858

236.2

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

2,4-diamino-5-[3-(3-benzyloxycarbonylmethylamino-3-oxopropoxy)-4-bromo-5-methoxybenzyl]pyrimidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe