CID 146014784

3pg-factor420-0(3-)

Structural Information

Molecular Formula
C19H22N3O13P
SMILES
C1=CC(=O)C=C2C1=CC3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OC[C@H](C(=O)O)O)O)O)O)NC(=O)NC3=O
InChI
InChI=1S/C19H22N3O13P/c23-9-2-1-8-3-10-16(20-19(31)21-17(10)28)22(11(8)4-9)5-12(24)15(27)13(25)6-34-36(32,33)35-7-14(26)18(29)30/h1-4,12-15,24-27H,5-7H2,(H,29,30)(H,32,33)(H2,20,21,28,31)/t12-,13+,14+,15-/m0/s1
InChIKey
CUCMDBOJWHZARG-YJNKXOJESA-N
Compound name
(2R)-2-hydroxy-3-[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
1
Annotation Hits

0
References

0
Patents

531.08905 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.09633 201.8
[M+Na]+ 554.07827 204.3
[M-H]- 530.08177 196.9
[M+NH4]+ 549.12287 201.6
[M+K]+ 570.05221 193.4
[M+H-H2O]+ 514.08631 184.5
[M+HCOO]- 576.08725 204.3
[M+CH3COO]- 590.10290 234.6
[M+Na-2H]- 552.06372 210.3
[M]+ 531.08850 210.7
[M]- 531.08960 210.7
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.