CID 168261406

Schembl25177813

Structural Information

Molecular Formula
C35H33F3N6O2
SMILES
CN([C@@H]1CCN(C1)C(=O)C=C)C2=NC(=NC3=C(C(=NC=C32)C4=CC=CC5=C4C(=C(C=C5)F)C#C)F)OC[C@@]67CCCN6C[C@@H](C7)F
InChI
InChI=1S/C35H33F3N6O2/c1-4-24-27(37)11-10-21-8-6-9-25(29(21)24)31-30(38)32-26(17-39-31)33(42(3)23-12-15-43(19-23)28(45)5-2)41-34(40-32)46-20-35-13-7-14-44(35)18-22(36)16-35/h1,5-6,8-11,17,22-23H,2,7,12-16,18-20H2,3H3/t22-,23-,35+/m1/s1
InChIKey
MTGHJFNZUOUZEX-MELYXTHRSA-N
Compound name
1-[(3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

626.2617 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.26898 240.3
[M+Na]+ 649.25092 249.5
[M-H]- 625.25442 242.1
[M+NH4]+ 644.29552 243.1
[M+K]+ 665.22486 234.2
[M+H-H2O]+ 609.25896 218.7
[M+HCOO]- 671.25990 241.8
[M+CH3COO]- 685.27555 241.8
[M+Na-2H]- 647.23637 228.0
[M]+ 626.26115 232.3
[M]- 626.26225 232.3
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