CID 3024652

6-benzylthio-4,7-dimorpholino-2-piperazino-pteridine

Structural Information

Molecular Formula
C25H32N8O2S
SMILES
C1CN(CCN1)C2=NC3=C(C(=N2)N4CCOCC4)N=C(C(=N3)N5CCOCC5)SCC6=CC=CC=C6
InChI
InChI=1S/C25H32N8O2S/c1-2-4-19(5-3-1)18-36-24-23(32-12-16-35-17-13-32)28-21-20(27-24)22(31-10-14-34-15-11-31)30-25(29-21)33-8-6-26-7-9-33/h1-5,26H,6-18H2
InChIKey
XRDQMYPAAREORR-UHFFFAOYSA-N
Compound name
4-(6-benzylsulfanyl-4-morpholin-4-yl-2-piperazin-1-ylpteridin-7-yl)morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

508.2369 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.24418 218.8
[M+Na]+ 531.22612 221.1
[M-H]- 507.22962 221.1
[M+NH4]+ 526.27072 210.8
[M+K]+ 547.20006 212.9
[M+H-H2O]+ 491.23416 202.4
[M+HCOO]- 553.23510 212.5
[M+CH3COO]- 567.25075 219.4
[M+Na-2H]- 529.21157 216.3
[M]+ 508.23635 209.1
[M]- 508.23745 209.1
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