CID 3088367

Mx82103

Structural Information

Molecular Formula
C20H26N6O2
SMILES
CCCN1C(=O)C2=C(N=NN2CCN3CCCCC3)N(C1=O)C4=CC=CC=C4
InChI
InChI=1S/C20H26N6O2/c1-2-11-24-19(27)17-18(26(20(24)28)16-9-5-3-6-10-16)21-22-25(17)15-14-23-12-7-4-8-13-23/h3,5-6,9-10H,2,4,7-8,11-15H2,1H3
InChIKey
LXTMSERNFXPMFU-UHFFFAOYSA-N
Compound name
4-phenyl-1-(2-piperidin-1-ylethyl)-6-propyltriazolo[4,5-d]pyrimidine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

382.21173 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.219006 196.3
[M+Na]+ 405.200948 205.4
[M-H]- 381.204454 199.0
[M+NH4]+ 400.245553 202.2
[M+K]+ 421.174888 197.4
[M+H-H2O]+ 365.208990 182.8
[M+HCOO]- 427.209931 209.5
[M+CH3COO]- 441.225581 203.9
[M+Na-2H]- 403.186396 197.0
[M]+ 382.21118142 197.3
[M]- 382.21227858 197.3
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