CID 479527

2-[(2s,4s)-4-[[(2s)-2-[[(2s)-2-aminopropanoyl]amino]propanoyl]amino]-2-methyl-pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxo-pyrido[1,2-a]pyrimidine-7-carboxylic acid

Structural Information

Molecular Formula
C26H27F3N6O5
SMILES
C[C@H]1C[C@@H](CN1C2=NC3=C(C=C(C(=O)N3C=C2F)C(=O)O)C4=C(C=C(C=C4)F)F)NC(=O)[C@H](C)NC(=O)[C@H](C)N
InChI
InChI=1S/C26H27F3N6O5/c1-11-6-15(32-24(37)13(3)31-23(36)12(2)30)9-34(11)22-20(29)10-35-21(33-22)17(8-18(25(35)38)26(39)40)16-5-4-14(27)7-19(16)28/h4-5,7-8,10-13,15H,6,9,30H2,1-3H3,(H,31,36)(H,32,37)(H,39,40)/t11-,12-,13-,15-/m0/s1
InChIKey
GAUISKFEAWNTFD-ABHRYQDASA-N
Compound name
2-[(2S,4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-methylpyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

560.1995 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.20678 230.1
[M+Na]+ 583.18872 235.1
[M-H]- 559.19222 232.6
[M+NH4]+ 578.23332 231.2
[M+K]+ 599.16266 230.7
[M+H-H2O]+ 543.19676 217.8
[M+HCOO]- 605.19770 239.6
[M+CH3COO]- 619.21335 263.9
[M+Na-2H]- 581.17417 221.5
[M]+ 560.19895 226.4
[M]- 560.20005 226.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe