CID 126460

Brn 5984149

Structural Information

Molecular Formula
C15H17N3O3
SMILES
CC1=C(C(=O)C2=C(C1=O)N3[C@@H]4[C@@H](N4C)C[C@@]3(C2=C)OC)N
InChI
InChI=1S/C15H17N3O3/c1-6-10(16)13(20)9-7(2)15(21-4)5-8-14(17(8)3)18(15)11(9)12(6)19/h8,14H,2,5,16H2,1,3-4H3/t8-,14+,15-,17?/m0/s1
InChIKey
NBOLRCKHHWQJJM-MNXXXQGXSA-N
Compound name
(3R,5S,7S)-11-amino-7-methoxy-4,12-dimethyl-8-methylidene-2,4-diazatetracyclo[7.4.0.02,7.03,5]trideca-1(9),11-diene-10,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

287.12698 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.134256 172.3
[M+Na]+ 310.116198 186.7
[M-H]- 286.119704 177.2
[M+NH4]+ 305.160803 189.5
[M+K]+ 326.090138 179.2
[M+H-H2O]+ 270.124240 168.4
[M+HCOO]- 332.125181 188.6
[M+CH3COO]- 346.140831 210.9
[M+Na-2H]- 308.101646 171.8
[M]+ 287.12643142 177.8
[M]- 287.12752858 177.8
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