CID 168429555

Bn-104

Structural Information

Molecular Formula
C31H35FN8O2
SMILES
C1C[C@H]2CN[C@@H]([C@H]2C1)C(=O)N3CCC4(CC3)CN(C4)C5=C(N=NC=N5)OC6=C(C=C(C=C6)F)C7=CN=CN=C7C8CC8
InChI
InChI=1S/C31H35FN8O2/c32-21-6-7-25(23(12-21)24-14-33-17-35-26(24)19-4-5-19)42-29-28(36-18-37-38-29)40-15-31(16-40)8-10-39(11-9-31)30(41)27-22-3-1-2-20(22)13-34-27/h6-7,12,14,17-20,22,27,34H,1-5,8-11,13,15-16H2/t20-,22-,27-/m0/s1
InChIKey
XDXAYPYOHXUEAM-CLHVYKLBSA-N
Compound name
[(3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl]-[2-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

570.2867 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.29398 241.3
[M+Na]+ 593.27592 244.9
[M-H]- 569.27942 247.3
[M+NH4]+ 588.32052 229.6
[M+K]+ 609.24986 237.8
[M+H-H2O]+ 553.28396 221.7
[M+HCOO]- 615.28490 241.9
[M+CH3COO]- 629.30055 241.3
[M+Na-2H]- 591.26137 230.6
[M]+ 570.28615 241.7
[M]- 570.28725 241.7
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