CID 59841075

(s)-tert-butyl (1-(2-fluoro-6-nitro-n-phenylbenzamido)-1-oxobutan-2-yl)carbamate

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 201.2
[M+Na]+ 468.15414 202.5
[M-H]- 444.15764 207.1
[M+NH4]+ 463.19874 208.6
[M+K]+ 484.12808 198.2
[M+H-H2O]+ 428.16218 195.7
[M+HCOO]- 490.16312 221.1
[M+CH3COO]- 504.17877 230.8
[M+Na-2H]- 466.13959 202.3
[M]+ 445.16437 201.2
[M]- 445.16547 201.2
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