CID 3071601

137881-85-7

Structural Information

Molecular Formula
C18H29N7O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N3CCCN(C3=N2)CCN4CCN(CC4)CCO
InChI
InChI=1S/C18H29N7O3/c1-20-15-14(16(27)21(2)18(20)28)25-5-3-4-24(17(25)19-15)11-10-22-6-8-23(9-7-22)12-13-26/h26H,3-13H2,1-2H3
InChIKey
FURBVYJQDMIAPF-UHFFFAOYSA-N
Compound name
9-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.2332 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.24048 203.1
[M+Na]+ 414.22242 212.2
[M-H]- 390.22592 201.1
[M+NH4]+ 409.26702 208.2
[M+K]+ 430.19636 204.7
[M+H-H2O]+ 374.23046 191.0
[M+HCOO]- 436.23140 209.8
[M+CH3COO]- 450.24705 208.9
[M+Na-2H]- 412.20787 201.1
[M]+ 391.23265 203.0
[M]- 391.23375 203.0
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.