CID 11812212

299917-00-3

Structural Information

Molecular Formula
C21H19BrN4O2
SMILES
C1=CC=C(C=C1)COCN2C=C(C3=C2C(=NC(=N3)N)OCC4=CC=CC=C4)Br
InChI
InChI=1S/C21H19BrN4O2/c22-17-11-26(14-27-12-15-7-3-1-4-8-15)19-18(17)24-21(23)25-20(19)28-13-16-9-5-2-6-10-16/h1-11H,12-14H2,(H2,23,24,25)
InChIKey
TXHHAOVCCJMUNN-UHFFFAOYSA-N
Compound name
7-bromo-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

438.06915 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.07643 194.6
[M+Na]+ 461.05837 205.9
[M-H]- 437.06187 203.7
[M+NH4]+ 456.10297 206.0
[M+K]+ 477.03231 192.6
[M+H-H2O]+ 421.06641 190.2
[M+HCOO]- 483.06735 213.9
[M+CH3COO]- 497.08300 205.8
[M+Na-2H]- 459.04382 199.8
[M]+ 438.06860 216.5
[M]- 438.06970 216.5
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

patents stripe