CID 25246321

Pve

Structural Information

Molecular Formula
C17H19N4O6
SMILES
C1CNC2=C(C=C3C=C(C(=CC3=[N+]2[C@@H]1C(=O)N)O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C17H18N4O6/c18-16(27)10-3-4-19-17-9(20-14(24)1-2-15(25)26)5-8-6-12(22)13(23)7-11(8)21(10)17/h5-7,10H,1-4H2,(H6,18,19,20,22,23,24,25,26,27)/p+1/t10-/m0/s1
InChIKey
FPHUVMPPQKBJNR-JTQLQIEISA-O
Compound name
4-[[(1S)-1-carbamoyl-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.13046 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.13774 180.1
[M+Na]+ 398.11968 188.9
[M+NH4]+ 393.16428 183.6
[M+K]+ 414.09362 188.4
[M-H]- 374.12318 179.5
[M+Na-2H]- 396.10513 179.7
[M]+ 375.12991 180.6
[M]- 375.13101 180.6
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.