CID 479102

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

Structural Information

Molecular Formula
C24H26BrN5O5
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

compound 2d structure
1
Annotation Hits

0
References

1
Patents

543.11176 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.11904 215.7
[M+Na]+ 566.10098 221.2
[M-H]- 542.10448 223.4
[M+NH4]+ 561.14558 220.0
[M+K]+ 582.07492 209.4
[M+H-H2O]+ 526.10902 208.5
[M+HCOO]- 588.10996 233.2
[M+CH3COO]- 602.12561 248.8
[M+Na-2H]- 564.08643 216.4
[M]+ 543.11121 236.2
[M]- 543.11231 236.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.