CID 132388284

2174002-56-1

Structural Information

Molecular Formula
C13H21F2NO5
SMILES
CC(C)(C)OC(=O)N1CCCC(CC1)(C(C(=O)O)(F)F)O
InChI
InChI=1S/C13H21F2NO5/c1-11(2,3)21-10(19)16-7-4-5-12(20,6-8-16)13(14,15)9(17)18/h20H,4-8H2,1-3H3,(H,17,18)
InChIKey
UCSZCWLALJIGJM-UHFFFAOYSA-N
Compound name
2,2-difluoro-2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.1388 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.14608 157.2
[M+Na]+ 332.12802 159.9
[M-H]- 308.13152 154.9
[M+NH4]+ 327.17262 170.1
[M+K]+ 348.10196 164.1
[M+H-H2O]+ 292.13606 151.0
[M+HCOO]- 354.13700 166.1
[M+CH3COO]- 368.15265 198.2
[M+Na-2H]- 330.11347 159.7
[M]+ 309.13825 150.0
[M]- 309.13935 150.0
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.