CID 393617

Nsc695806

Structural Information

Molecular Formula
C19H26ClN5O
SMILES
C1C(CC1(CNC2=C(C(=NC(=N2)N)Cl)N)CO)CCCC3=CC=CC=C3
InChI
InChI=1S/C19H26ClN5O/c20-16-15(21)17(25-18(22)24-16)23-11-19(12-26)9-14(10-19)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,14,26H,4,7-12,21H2,(H3,22,23,24,25)
InChIKey
TWJDHFMNEKONPN-UHFFFAOYSA-N
Compound name
[1-[[(2,5-diamino-6-chloropyrimidin-4-yl)amino]methyl]-3-(3-phenylpropyl)cyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.1826 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.18988 192.6
[M+Na]+ 398.17182 197.4
[M-H]- 374.17532 196.4
[M+NH4]+ 393.21642 196.5
[M+K]+ 414.14576 193.4
[M+H-H2O]+ 358.17986 177.2
[M+HCOO]- 420.18080 206.6
[M+CH3COO]- 434.19645 224.2
[M+Na-2H]- 396.15727 193.9
[M]+ 375.18205 199.6
[M]- 375.18315 199.6
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.