CID 385254

Nsc676365

Structural Information

Molecular Formula
C18H24ClN5O2
SMILES
C1CC(CC1OCC2=CC=CC=C2)(CNC3=C(C(=NC(=N3)N)Cl)N)CO
InChI
InChI=1S/C18H24ClN5O2/c19-15-14(20)16(24-17(21)23-15)22-10-18(11-25)7-6-13(8-18)26-9-12-4-2-1-3-5-12/h1-5,13,25H,6-11,20H2,(H3,21,22,23,24)
InChIKey
XOWUNSSKRQVANA-UHFFFAOYSA-N
Compound name
[1-[[(2,5-diamino-6-chloropyrimidin-4-yl)amino]methyl]-3-phenylmethoxycyclopentyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.16187 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.16915 185.6
[M+Na]+ 400.15109 191.7
[M-H]- 376.15459 190.6
[M+NH4]+ 395.19569 197.4
[M+K]+ 416.12503 185.2
[M+H-H2O]+ 360.15913 176.4
[M+HCOO]- 422.16007 201.6
[M+CH3COO]- 436.17572 219.7
[M+Na-2H]- 398.13654 187.1
[M]+ 377.16132 183.9
[M]- 377.16242 183.9
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.