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

3
Patents

570.2867 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.293976 241.3
[M+Na]+ 593.275918 244.9
[M-H]- 569.279424 247.3
[M+NH4]+ 588.320523 229.6
[M+K]+ 609.249858 237.8
[M+H-H2O]+ 553.283960 221.7
[M+HCOO]- 615.284901 241.9
[M+CH3COO]- 629.300551 241.3
[M+Na-2H]- 591.261366 230.6
[M]+ 570.28615142 241.7
[M]- 570.28724858 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