CID 89508529

(+)-sj733

Structural Information

Molecular Formula
C24H16F4N4O2
SMILES
C1=CC=C2C(=C1)[C@@H]([C@H](N(C2=O)CC(F)(F)F)C3=CN=CC=C3)C(=O)NC4=CC(=C(C=C4)F)C#N
InChI
InChI=1S/C24H16F4N4O2/c25-19-8-7-16(10-15(19)11-29)31-22(33)20-17-5-1-2-6-18(17)23(34)32(13-24(26,27)28)21(20)14-4-3-9-30-12-14/h1-10,12,20-21H,13H2,(H,31,33)/t20-,21+/m0/s1
InChIKey
VKCPFWKTFZAOTO-LEWJYISDSA-N
Compound name
(3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

12
Patents

468.12094 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.12822 207.7
[M+Na]+ 491.11016 217.4
[M+NH4]+ 486.15476 207.5
[M+K]+ 507.08410 207.4
[M-H]- 467.11366 199.6
[M+Na-2H]- 489.09561 208.8
[M]+ 468.12039 205.8
[M]- 468.12149 205.8
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