CID 118291958

Frunexian

Structural Information

Molecular Formula
C19H26N4O4
SMILES
C[C@H](C1CCCCC1)NC(=O)N2[C@@H]([C@H](C2=O)CC3=CC(=NC=C3)N)C(=O)O
InChI
InChI=1S/C19H26N4O4/c1-11(13-5-3-2-4-6-13)22-19(27)23-16(18(25)26)14(17(23)24)9-12-7-8-21-15(20)10-12/h7-8,10-11,13-14,16H,2-6,9H2,1H3,(H2,20,21)(H,22,27)(H,25,26)/t11-,14-,16+/m1/s1
InChIKey
NYPSZHLKEMYZKK-XFJVYGCCSA-N
Compound name
(2S,3R)-3-[(2-aminopyridin-4-yl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

38
Patents

374.1954 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.20268 197.3
[M+Na]+ 397.18462 199.8
[M+NH4]+ 392.22922 196.7
[M+K]+ 413.15856 198.3
[M-H]- 373.18812 196.2
[M+Na-2H]- 395.17007 196.3
[M]+ 374.19485 195.4
[M]- 374.19595 195.4
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