CID 122424426

Danicamtiv

Structural Information

Molecular Formula
C16H20F3N5O4S
SMILES
C[C@@](C1CCN(CC1)C(=O)NC2=NOC=C2)(F)S(=O)(=O)C3=CN(N=C3C(F)F)C
InChI
InChI=1S/C16H20F3N5O4S/c1-16(19,29(26,27)11-9-23(2)21-13(11)14(17)18)10-3-6-24(7-4-10)15(25)20-12-5-8-28-22-12/h5,8-10,14H,3-4,6-7H2,1-2H3,(H,20,22,25)/t16-/m1/s1
InChIKey
NREKKBAMVWQRES-MRXNPFEDSA-N
Compound name
4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

74
Patents

435.1188 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.12608 193.4
[M+Na]+ 458.10802 197.9
[M+NH4]+ 453.15262 194.1
[M+K]+ 474.08196 199.0
[M-H]- 434.11152 189.8
[M+Na-2H]- 456.09347 194.3
[M]+ 435.11825 192.7
[M]- 435.11935 192.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe