CID 59841075

870281-84-8

Structural Information

Molecular Formula
C22H24FN3O6
SMILES
CC[C@@H](C(=O)N(C1=CC=CC=C1)C(=O)C2=C(C=CC=C2F)[N+](=O)[O-])NC(=O)OC(C)(C)C
InChI
InChI=1S/C22H24FN3O6/c1-5-16(24-21(29)32-22(2,3)4)19(27)25(14-10-7-6-8-11-14)20(28)18-15(23)12-9-13-17(18)26(30)31/h6-13,16H,5H2,1-4H3,(H,24,29)/t16-/m0/s1
InChIKey
MVGXHIWNOAUFLP-INIZCTEOSA-N
Compound name
tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

445.16492 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.17220 196.0
[M+Na]+ 468.15414 203.4
[M+NH4]+ 463.19874 198.5
[M+K]+ 484.12808 204.0
[M-H]- 444.15764 197.2
[M+Na-2H]- 466.13959 199.8
[M]+ 445.16437 196.7
[M]- 445.16547 196.7
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