CID 45480623

F420-0(3-)

Structural Information

Molecular Formula
C19H22N3O12P
SMILES
C[C@@H](C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O
InChI
InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,24-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H2,20,21,27,30)/t8-,13-,14+,15-/m0/s1
InChIKey
SSDSANQMNUWVJR-GQPBWUKJSA-N
Compound name
(2S)-2-[hydroxy-[(2R,3S,4S)-2,3,4-trihydroxy-5-(2,4,8-trioxo-1H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

515.0941 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.10138 205.2
[M+Na]+ 538.08332 209.3
[M+NH4]+ 533.12792 201.6
[M+K]+ 554.05726 210.8
[M-H]- 514.08682 196.3
[M+Na-2H]- 536.06877 219.8
[M]+ 515.09355 202.0
[M]- 515.09465 202.0
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