CID 6482315

(s)-n-[[3-(3-fluoro-4-benzotriazolylphenyl)-2-oxo-5-oxazolidinyl]methyl]-4-(2,4-dimethylphenyl)-4-oxobutanamide

Structural Information

Molecular Formula
C28H27FN5O4
SMILES
CC1=CC(=C(C=C1)C(=O)CCC(=O)NC[C@H]2CN(C(=O)O2)C3=CC(=C(C=C3)[N+]4=C5C=CC=CC5=NN4)F)C
InChI
InChI=1S/C28H26FN5O4/c1-17-7-9-21(18(2)13-17)26(35)11-12-27(36)30-15-20-16-33(28(37)38-20)19-8-10-24(22(29)14-19)34-25-6-4-3-5-23(25)31-32-34/h3-10,13-14,20H,11-12,15-16H2,1-2H3,(H,30,36)/p+1/t20-/m0/s1
InChIKey
SMTFKDXFMIQAOZ-FQEVSTJZSA-O
Compound name
N-[[(5S)-3-[4-(2H-benzotriazol-1-ium-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2,4-dimethylphenyl)-4-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.2047 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.21198 227.2
[M+Na]+ 539.19392 233.4
[M-H]- 515.19742 235.5
[M+NH4]+ 534.23852 229.1
[M+K]+ 555.16786 221.4
[M+H-H2O]+ 499.20196 217.2
[M+HCOO]- 561.20290 239.7
[M+CH3COO]- 575.21855 238.1
[M+Na-2H]- 537.17937 224.5
[M]+ 516.20415 227.5
[M]- 516.20525 227.5
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

No patent data available for this compound.