CID 4358722

2-oxo-4-(trifluoromethyl)-2h-chromen-7-yl 6-{[(4-methylphenyl)sulfonyl]amino}hexanoate

Structural Information

Molecular Formula
C23H22F3NO6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NCCCCCC(=O)OC2=CC3=C(C=C2)C(=CC(=O)O3)C(F)(F)F
InChI
InChI=1S/C23H22F3NO6S/c1-15-6-9-17(10-7-15)34(30,31)27-12-4-2-3-5-21(28)32-16-8-11-18-19(23(24,25)26)14-22(29)33-20(18)13-16/h6-11,13-14,27H,2-5,12H2,1H3
InChIKey
COKXYCDQRRLOEA-UHFFFAOYSA-N
Compound name
[2-oxo-4-(trifluoromethyl)chromen-7-yl] 6-[(4-methylphenyl)sulfonylamino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.112 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.11928 213.7
[M+Na]+ 520.10122 220.8
[M-H]- 496.10472 217.6
[M+NH4]+ 515.14582 220.2
[M+K]+ 536.07516 216.8
[M+H-H2O]+ 480.10926 202.1
[M+HCOO]- 542.11020 224.2
[M+CH3COO]- 556.12585 238.2
[M+Na-2H]- 518.08667 216.7
[M]+ 497.11145 218.8
[M]- 497.11255 218.8
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

No patent data available for this compound.