CID 389104

Nsc684789

Structural Information

Molecular Formula
C15H19N3O6
SMILES
CC1(OCC2C(O1)C3C(O2)(OC(O3)(C)C)C4=NC(=C(O4)N)C#N)C
InChI
InChI=1S/C15H19N3O6/c1-13(2)19-6-8-9(22-13)10-15(21-8,24-14(3,4)23-10)12-18-7(5-16)11(17)20-12/h8-10H,6,17H2,1-4H3
InChIKey
HZQUCEPQNXRVFR-UHFFFAOYSA-N
Compound name
5-amino-2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl)-1,3-oxazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.12738 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.13466 158.8
[M+Na]+ 360.11660 172.2
[M-H]- 336.12010 166.8
[M+NH4]+ 355.16120 173.8
[M+K]+ 376.09054 170.6
[M+H-H2O]+ 320.12464 150.7
[M+HCOO]- 382.12558 168.9
[M+CH3COO]- 396.14123 170.3
[M+Na-2H]- 358.10205 163.9
[M]+ 337.12683 160.2
[M]- 337.12793 160.2
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.