CID 489915

Schembl10092997

Structural Information

Molecular Formula
C14H18N6O
SMILES
CN1C2=NC=NC3=C2C(=CN3[C@H]4CC[C@H](C4)CO)C(=N1)N
InChI
InChI=1S/C14H18N6O/c1-19-13-11-10(12(15)18-19)5-20(14(11)17-7-16-13)9-3-2-8(4-9)6-21/h5,7-9,21H,2-4,6H2,1H3,(H2,15,18)/t8-,9+/m1/s1
InChIKey
FHXJFXHYIPXGED-BDAKNGLRSA-N
Compound name
[(1R,3S)-3-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)cyclopentyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

286.1542 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16148 167.6
[M+Na]+ 309.14342 177.8
[M-H]- 285.14692 168.6
[M+NH4]+ 304.18802 181.8
[M+K]+ 325.11736 172.1
[M+H-H2O]+ 269.15146 158.2
[M+HCOO]- 331.15240 182.8
[M+CH3COO]- 345.16805 177.7
[M+Na-2H]- 307.12887 169.3
[M]+ 286.15365 167.7
[M]- 286.15475 167.7
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.