CID 6481664

Schembl1477541

Structural Information

Molecular Formula
C22H17F2N5O4
SMILES
C1[C@@H]2[C@@H]([C@@H]2NC(=O)NC3=NC=C(C=C3)OC4=CN=C(C=C4)C(=O)N)C5=C(C=CC(=C5O1)F)F
InChI
InChI=1S/C22H17F2N5O4/c23-13-3-4-14(24)20-18(13)17-12(9-32-20)19(17)29-22(31)28-16-6-2-11(8-27-16)33-10-1-5-15(21(25)30)26-7-10/h1-8,12,17,19H,9H2,(H2,25,30)(H2,27,28,29,31)/t12-,17-,19-/m1/s1
InChIKey
KJMLESCAVJARPJ-QHLBDZCJSA-N
Compound name
5-[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]pyridin-3-yl]oxypyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

453.12485 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.13213 202.4
[M+Na]+ 476.11407 211.3
[M-H]- 452.11757 209.2
[M+NH4]+ 471.15867 203.3
[M+K]+ 492.08801 205.2
[M+H-H2O]+ 436.12211 190.3
[M+HCOO]- 498.12305 218.0
[M+CH3COO]- 512.13870 209.4
[M+Na-2H]- 474.09952 205.7
[M]+ 453.12430 203.6
[M]- 453.12540 203.6
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