CID 165940783

2679951-29-0

Structural Information

Molecular Formula
C13H18F3NO4
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C[C@@]2(C1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C13H18F3NO4/c1-11(2,3)21-10(20)17-5-8-7(13(14,15)16)4-12(8,6-17)9(18)19/h7-8H,4-6H2,1-3H3,(H,18,19)/t7-,8+,12-/m0/s1
InChIKey
ITEHSSJLSFTVEX-SXMVTHIZSA-N
Compound name
(1R,5R,6S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.1188 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.12608 171.5
[M+Na]+ 332.10802 176.9
[M-H]- 308.11152 169.4
[M+NH4]+ 327.15262 182.7
[M+K]+ 348.08196 178.2
[M+H-H2O]+ 292.11606 161.2
[M+HCOO]- 354.11700 180.6
[M+CH3COO]- 368.13265 203.0
[M+Na-2H]- 330.09347 172.0
[M]+ 309.11825 176.9
[M]- 309.11935 176.9
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.