CID 509051

5-pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-[(9-methyl-6-oxa-2,9-diazaspiro[4.5]dec-2-yl)methyl]-, methyl ester, (4r)-

Structural Information

Molecular Formula
C26H27ClF3N5O3
SMILES
CN1CCOC2(C1)CCN(C2)CC3=C([C@@H](N=C(N3)C4=C(C=C(C=N4)F)F)C5=C(C=C(C=C5)F)Cl)C(=O)OC
InChI
InChI=1S/C26H27ClF3N5O3/c1-34-7-8-38-26(13-34)5-6-35(14-26)12-20-21(25(36)37-2)22(17-4-3-15(28)9-18(17)27)33-24(32-20)23-19(30)10-16(29)11-31-23/h3-4,9-11,22H,5-8,12-14H2,1-2H3,(H,32,33)/t22-,26?/m0/s1
InChIKey
ZMVDIKQWNQTWML-CHQVSRGASA-N
Compound name
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-[(9-methyl-6-oxa-2,9-diazaspiro[4.5]decan-2-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.1755 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.18278 232.2
[M+Na]+ 572.16472 239.9
[M-H]- 548.16822 235.5
[M+NH4]+ 567.20932 232.4
[M+K]+ 588.13866 231.6
[M+H-H2O]+ 532.17276 215.3
[M+HCOO]- 594.17370 230.8
[M+CH3COO]- 608.18935 235.6
[M+Na-2H]- 570.15017 223.8
[M]+ 549.17495 227.5
[M]- 549.17605 227.5
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.