CID 176317256

3078276-74-8

Structural Information

Molecular Formula
C28H26F4N6O3
SMILES
C=CC(=O)N1CCC2=NN(C3=C2[C@H](C1)N(CC3)C(=O)C4=CN=C(C(=C4N)F)C(F)(F)F)C5=C(C=C(C=C5)C6CC6)O
InChI
InChI=1S/C28H26F4N6O3/c1-2-22(40)36-9-7-17-23-19(38(35-17)18-6-5-15(11-21(18)39)14-3-4-14)8-10-37(20(23)13-36)27(41)16-12-34-26(28(30,31)32)24(29)25(16)33/h2,5-6,11-12,14,20,39H,1,3-4,7-10,13H2,(H2,33,34)/t20-/m0/s1
InChIKey
XGLVNFVYNNRPRE-FQEVSTJZSA-N
Compound name
1-[(8R)-7-[4-amino-5-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-cyclopropyl-2-hydroxyphenyl)-2,3,7,10-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13)-dien-10-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.20026 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.20754 232.6
[M+Na]+ 593.18948 240.6
[M-H]- 569.19298 235.3
[M+NH4]+ 588.23408 229.0
[M+K]+ 609.16342 234.4
[M+H-H2O]+ 553.19752 218.8
[M+HCOO]- 615.19846 234.9
[M+CH3COO]- 629.21411 235.1
[M+Na-2H]- 591.17493 226.0
[M]+ 570.19971 226.5
[M]- 570.20081 226.5
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

No patent data available for this compound.