CID 71316830

3-[2-[4-[(e)-c-[4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl]-n-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

Structural Information

Molecular Formula
C35H40F2N6O3
SMILES
CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)/C(=N\O)/C4=C(C=C(C=C4)F)N5CCC(CC5)C6=NOC7=C6C=CC(=C7)F
InChI
InChI=1S/C35H40F2N6O3/c1-22-27(35(44)43-14-3-2-4-32(43)38-22)13-17-41-15-9-23(10-16-41)33(39-45)28-7-5-25(36)20-30(28)42-18-11-24(12-19-42)34-29-8-6-26(37)21-31(29)46-40-34/h5-8,20-21,23-24,45H,2-4,9-19H2,1H3/b39-33+
InChIKey
GQIQUGILXGRQGO-YQOUJOJOSA-N
Compound name
3-[2-[4-[(E)-C-[4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.313 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.320276 256.6
[M+Na]+ 653.302218 259.3
[M-H]- 629.305724 263.2
[M+NH4]+ 648.346823 251.3
[M+K]+ 669.276158 250.1
[M+H-H2O]+ 613.310260 237.6
[M+HCOO]- 675.311201 257.4
[M+CH3COO]- 689.326851 256.9
[M+Na-2H]- 651.287666 247.6
[M]+ 630.31245142 248.7
[M]- 630.31354858 248.7
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

No patent data available for this compound.