CID 118753505

Xjs56a8gyf

Structural Information

Molecular Formula
C18H25N3O3
SMILES
C1[C@@H]2[C@H]1N3[C@H](C2)C(=N[C@H](C3=O)C45CC6CC(C4)(CC(C6)(C5)O)O)N
InChI
InChI=1S/C18H25N3O3/c19-14-12-2-10-1-11(10)21(12)15(22)13(20-14)16-3-9-4-17(23,6-16)8-18(24,5-9)7-16/h9-13,23-24H,1-8H2,(H2,19,20)/t9?,10-,11-,12+,13+,16?,17?,18?/m0/s1
InChIKey
IJVVVHQBNWXMNQ-FHKDIRIYSA-N
Compound name
(2S,4S,6R,9S)-7-amino-9-(3,5-dihydroxy-1-adamantyl)-1,8-diazatricyclo[4.4.0.02,4]dec-7-en-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.1896 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.19688 177.9
[M+Na]+ 354.17882 187.2
[M+NH4]+ 349.22342 192.1
[M+K]+ 370.15276 178.8
[M-H]- 330.18232 183.4
[M+Na-2H]- 352.16427 176.7
[M]+ 331.18905 182.2
[M]- 331.19015 182.2
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.