CID 46184726

313490-19-6

Structural Information

Molecular Formula
C15H18F3NO7S
SMILES
CC(C)(C)OC(=O)N[C@H](C1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F)C(=O)OC
InChI
InChI=1S/C15H18F3NO7S/c1-14(2,3)25-13(21)19-11(12(20)24-4)9-5-7-10(8-6-9)26-27(22,23)15(16,17)18/h5-8,11H,1-4H3,(H,19,21)/t11-/m1/s1
InChIKey
RCWXVVSPWNKHBK-LLVKDONJSA-N
Compound name
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

413.07562 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.08290 185.0
[M+Na]+ 436.06484 190.0
[M-H]- 412.06834 184.2
[M+NH4]+ 431.10944 195.0
[M+K]+ 452.03878 189.4
[M+H-H2O]+ 396.07288 176.0
[M+HCOO]- 458.07382 194.7
[M+CH3COO]- 472.08947 218.9
[M+Na-2H]- 434.05029 187.0
[M]+ 413.07507 188.5
[M]- 413.07617 188.5
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

patents stripe