CID 91810720

1673546-62-7

Structural Information

Molecular Formula
C27H27F3N8O3
SMILES
CC#CCN1C2=C(N=C1N3CCC[C@H](C3)NC(=O)C(F)(F)F)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
InChI
InChI=1S/C27H27F3N8O3/c1-4-5-13-37-21-22(34-25(37)36-12-8-9-17(14-36)32-24(40)27(28,29)30)35(3)26(41)38(23(21)39)15-20-31-16(2)18-10-6-7-11-19(18)33-20/h6-7,10-11,17H,8-9,12-15H2,1-3H3,(H,32,40)/t17-/m1/s1
InChIKey
IQUUOPZPFJAZJX-QGZVFWFLSA-N
Compound name
N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]-2,2,2-trifluoroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.2158 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.22308 233.5
[M+Na]+ 591.20502 243.1
[M-H]- 567.20852 228.4
[M+NH4]+ 586.24962 229.9
[M+K]+ 607.17896 231.4
[M+H-H2O]+ 551.21306 211.3
[M+HCOO]- 613.21400 232.6
[M+CH3COO]- 627.22965 234.2
[M+Na-2H]- 589.19047 228.5
[M]+ 568.21525 226.0
[M]- 568.21635 226.0
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.