PubChemLite - Schembl8575831 (C25H25F3N6O5)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@@H](C)C(=O)NC1CCN(C1)C2=NC3=C(C=C(C(=O)N3C=C2F)C(=O)O)C4=C(C=C(C=C4)F)F)N

InChI

InChI=1S/C25H25F3N6O5/c1-11(29)22(35)30-12(2)23(36)31-14-5-6-33(9-14)21-19(28)10-34-20(32-21)16(8-17(24(34)37)25(38)39)15-4-3-13(26)7-18(15)27/h3-4,7-8,10-12,14H,5-6,9,29H2,1-2H3,(H,30,35)(H,31,36)(H,38,39)/t11-,12-,14?/m0/s1

InChIKey

UGILUBVKBADFBS-VHBIQUBJSA-N

Compound name

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

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	547.19112	224.6
[M+Na]+	569.17306	229.2
[M-H]-	545.17656	226.9
[M+NH4]+	564.21766	226.0
[M+K]+	585.14700	224.8
[M+H-H2O]+	529.18110	212.1
[M+HCOO]-	591.18204	234.5
[M+CH3COO]-	605.19769	259.6
[M+Na-2H]-	567.15851	217.2
[M]+	546.18329	220.2
[M]-	546.18439	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.19112

224.6

[M+Na]+

569.17306

229.2

[M-H]-

545.17656

226.9

[M+NH4]+

564.21766

226.0

[M+K]+

585.14700

224.8

[M+H-H2O]+

529.18110

212.1

[M+HCOO]-

591.18204

234.5

[M+CH3COO]-

605.19769

259.6

[M+Na-2H]-

567.15851

217.2

[M]+

546.18329

220.2

[M]-

546.18439

220.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl8575831

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe