CID 2921279

2-oxo-4-(trifluoromethyl)-2h-chromen-7-yl n-[(benzyloxy)carbonyl]norvalinate

Structural Information

Molecular Formula
C23H20F3NO6
SMILES
CCCC(C(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C23H20F3NO6/c1-2-6-18(27-22(30)31-13-14-7-4-3-5-8-14)21(29)32-15-9-10-16-17(23(24,25)26)12-20(28)33-19(16)11-15/h3-5,7-12,18H,2,6,13H2,1H3,(H,27,30)
InChIKey
YDLHBFSYBALJRS-UHFFFAOYSA-N
Compound name
[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-(phenylmethoxycarbonylamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.12427 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.13155 207.0
[M+Na]+ 486.11349 212.8
[M-H]- 462.11699 210.9
[M+NH4]+ 481.15809 214.0
[M+K]+ 502.08743 210.6
[M+H-H2O]+ 446.12153 194.8
[M+HCOO]- 508.12247 221.8
[M+CH3COO]- 522.13812 234.1
[M+Na-2H]- 484.09894 208.5
[M]+ 463.12372 209.4
[M]- 463.12482 209.4
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.