CID 71587743

Navarixin monohydrate

Structural Information

Molecular Formula
C23H26N2O5
SMILES
CCC[C@H](C1=CC=C(O1)C)NC2=C(C(=O)C2=O)CC3=C(C(=CC=C3)C(=O)N(C)C)O
InChI
InChI=1S/C23H26N2O5/c1-5-7-17(18-11-10-13(2)30-18)24-19-16(21(27)22(19)28)12-14-8-6-9-15(20(14)26)23(29)25(3)4/h6,8-11,17,24,26H,5,7,12H2,1-4H3/t17-/m1/s1
InChIKey
IXBYSXNOKFHHDR-QGZVFWFLSA-N
Compound name
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methylfuran-2-yl)butyl]amino]-3,4-dioxocyclobuten-1-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

30
References

95
Patents

410.18417 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.19145 206.3
[M+Na]+ 433.17339 212.2
[M+NH4]+ 428.21799 206.4
[M+K]+ 449.14733 211.2
[M-H]- 409.17689 208.3
[M+Na-2H]- 431.15884 207.2
[M]+ 410.18362 206.2
[M]- 410.18472 206.2
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

patents stripe