CID 464416

2cl-n(6)-c-oct-1-deaza-dda

Structural Information

Molecular Formula
C19H27ClN4O2
SMILES
C1CCCC(CCC1)NC2=CC(=NC3=C2N=CN3[C@H]4CC[C@H](O4)CO)Cl
InChI
InChI=1S/C19H27ClN4O2/c20-16-10-15(22-13-6-4-2-1-3-5-7-13)18-19(23-16)24(12-21-18)17-9-8-14(11-25)26-17/h10,12-14,17,25H,1-9,11H2,(H,22,23)/t14-,17+/m0/s1
InChIKey
QRRLQZHQBPJCFO-WMLDXEAASA-N
Compound name
[(2S,5R)-5-[5-chloro-7-(cyclooctylamino)imidazo[4,5-b]pyridin-3-yl]oxolan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.18225 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.18953 182.4
[M+Na]+ 401.17147 186.3
[M-H]- 377.17497 184.9
[M+NH4]+ 396.21607 187.1
[M+K]+ 417.14541 184.7
[M+H-H2O]+ 361.17951 176.6
[M+HCOO]- 423.18045 186.2
[M+CH3COO]- 437.19610 184.7
[M+Na-2H]- 399.15692 178.2
[M]+ 378.18170 181.0
[M]- 378.18280 181.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.