CID 86643836

1034975-53-5

Structural Information

Molecular Formula
C23H32F3N3O4
SMILES
CC(C)(C)OC(=O)C1=C(C=C(C=C1)N2CCN(CC2)C)N(C3CCOCC3)C(=O)C(F)(F)F
InChI
InChI=1S/C23H32F3N3O4/c1-22(2,3)33-20(30)18-6-5-17(28-11-9-27(4)10-12-28)15-19(18)29(21(31)23(24,25)26)16-7-13-32-14-8-16/h5-6,15-16H,7-14H2,1-4H3
InChIKey
VIQYAFNMWMBICL-UHFFFAOYSA-N
Compound name
tert-butyl 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

63
Patents

471.2345 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.24178 212.0
[M+Na]+ 494.22372 212.8
[M-H]- 470.22722 214.9
[M+NH4]+ 489.26832 215.3
[M+K]+ 510.19766 211.7
[M+H-H2O]+ 454.23176 198.9
[M+HCOO]- 516.23270 216.7
[M+CH3COO]- 530.24835 239.1
[M+Na-2H]- 492.20917 209.1
[M]+ 471.23395 204.8
[M]- 471.23505 204.8
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