CID 153266620

Schembl22427034

Structural Information

Molecular Formula
C23H21F2N5O5S
SMILES
CC1=CN=C(C=C1)N2C(=C3C(=N2)C[C@]4(CCOC5=C4C(=CC(=C5)F)F)NC3=O)NC(=O)CS(=O)(=O)C
InChI
InChI=1S/C23H21F2N5O5S/c1-12-3-4-17(26-10-12)30-21(27-18(31)11-36(2,33)34)19-15(29-30)9-23(28-22(19)32)5-6-35-16-8-13(24)7-14(25)20(16)23/h3-4,7-8,10H,5-6,9,11H2,1-2H3,(H,27,31)(H,28,32)/t23-/m0/s1
InChIKey
WWHHALBVCASKPG-QHCPKHFHSA-N
Compound name
N-[(4R)-5,7-difluoro-2'-(5-methylpyridin-2-yl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

517.12317 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.13045 215.7
[M+Na]+ 540.11239 224.8
[M+NH4]+ 535.15699 219.1
[M+K]+ 556.08633 219.4
[M-H]- 516.11589 215.2
[M+Na-2H]- 538.09784 217.8
[M]+ 517.12262 216.9
[M]- 517.12372 216.9
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