CID 162139

Ml 1035

Structural Information

Molecular Formula
C18H19ClN4O6
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(COC(=O)COC3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C18H19ClN4O6/c1-21-16-15(17(26)22(2)18(21)27)23(10-20-16)7-12(24)8-29-14(25)9-28-13-5-3-11(19)4-6-13/h3-6,10,12,24H,7-9H2,1-2H3
InChIKey
YMCNTAHTWKEECY-UHFFFAOYSA-N
Compound name
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl] 2-(4-chlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

1
Patents

422.0993 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10658 191.7
[M+Na]+ 445.08852 203.2
[M-H]- 421.09202 194.6
[M+NH4]+ 440.13312 199.7
[M+K]+ 461.06246 198.3
[M+H-H2O]+ 405.09656 182.3
[M+HCOO]- 467.09750 204.6
[M+CH3COO]- 481.11315 222.3
[M+Na-2H]- 443.07397 192.1
[M]+ 422.09875 202.6
[M]- 422.09985 202.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe