CID 6481663

Schembl1477435

Structural Information

Molecular Formula
C23H18F2N4O4
SMILES
C1[C@@H]2[C@@H]([C@@H]2NC(=O)NC3=NC=C(C=C3)OC4=CC=C(C=C4)C(=O)N)C5=C(C=CC(=C5O1)F)F
InChI
InChI=1S/C23H18F2N4O4/c24-15-6-7-16(25)21-19(15)18-14(10-32-21)20(18)29-23(31)28-17-8-5-13(9-27-17)33-12-3-1-11(2-4-12)22(26)30/h1-9,14,18,20H,10H2,(H2,26,30)(H2,27,28,29,31)/t14-,18-,20-/m1/s1
InChIKey
PNEVALZWSBEIIE-LXGCGDOSSA-N
Compound name
4-[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]pyridin-3-yl]oxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

452.1296 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.13688 198.7
[M+Na]+ 475.11882 207.2
[M-H]- 451.12232 206.6
[M+NH4]+ 470.16342 201.0
[M+K]+ 491.09276 201.6
[M+H-H2O]+ 435.12686 187.2
[M+HCOO]- 497.12780 215.2
[M+CH3COO]- 511.14345 206.2
[M+Na-2H]- 473.10427 201.7
[M]+ 452.12905 199.8
[M]- 452.13015 199.8
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