CID 393615

Chembl2009307

Structural Information

Molecular Formula
C20H28ClN5O
SMILES
C1C(CC1(CNC2=C(C(=NC(=N2)N)Cl)N)CO)CCCCC3=CC=CC=C3
InChI
InChI=1S/C20H28ClN5O/c21-17-16(22)18(26-19(23)25-17)24-12-20(13-27)10-15(11-20)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,15,27H,4-5,8-13,22H2,(H3,23,24,25,26)
InChIKey
WDMVWUKFAFYRSY-UHFFFAOYSA-N
Compound name
[1-[[(2,5-diamino-6-chloropyrimidin-4-yl)amino]methyl]-3-(4-phenylbutyl)cyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.19824 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.20552 196.8
[M+Na]+ 412.18746 201.1
[M-H]- 388.19096 200.4
[M+NH4]+ 407.23206 200.1
[M+K]+ 428.16140 197.0
[M+H-H2O]+ 372.19550 181.1
[M+HCOO]- 434.19644 210.4
[M+CH3COO]- 448.21209 227.1
[M+Na-2H]- 410.17291 197.6
[M]+ 389.19769 204.1
[M]- 389.19879 204.1
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

No patent data available for this compound.