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

literature stripe

Patent stripe

patents stripe