CID 177639819

Chembl6068014

Structural Information

Molecular Formula
C17H18N4O3
SMILES
C[C@H](C1=NC2=CN=C3C=COC3=C2N1[C@H]4CCC[C@@H](O4)CC#N)O
InChI
InChI=1S/C17H18N4O3/c1-10(22)17-20-13-9-19-12-6-8-23-16(12)15(13)21(17)14-4-2-3-11(24-14)5-7-18/h6,8-11,14,22H,2-5H2,1H3/t10-,11-,14-/m1/s1
InChIKey
MYIVZHLQTAFSND-JTNHKYCSSA-N
Compound name
2-[(2R,6R)-6-[4-[(1R)-1-hydroxyethyl]-12-oxa-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]oxan-2-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

326.13788 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.14516 171.2
[M+Na]+ 349.12710 182.7
[M-H]- 325.13060 173.7
[M+NH4]+ 344.17170 181.7
[M+K]+ 365.10104 176.9
[M+H-H2O]+ 309.13514 155.7
[M+HCOO]- 371.13608 182.9
[M+CH3COO]- 385.15173 180.2
[M+Na-2H]- 347.11255 172.5
[M]+ 326.13733 169.1
[M]- 326.13843 169.1
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.