CID 138388128

Dehydro coenzyme f420-0

Structural Information

Molecular Formula
C19H20N3O12P
SMILES
C=C(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/C19H20N3O12P/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/h2-5,13-15,24-26H,1,6-7H2,(H,28,29)(H,31,32)(H2,20,21,27,30)/t13-,14+,15-/m0/s1
InChIKey
VXQYYXJOSRZXMW-ZNMIVQPWSA-N
Compound name
2-[hydroxy-[(2R,3S,4S)-2,3,4-trihydroxy-5-(2,4,8-trioxo-1H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxyprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

513.0784 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.08568 203.7
[M+Na]+ 536.06762 207.8
[M+NH4]+ 531.11222 199.8
[M+K]+ 552.04156 209.4
[M-H]- 512.07112 194.6
[M+Na-2H]- 534.05307 218.7
[M]+ 513.07785 200.3
[M]- 513.07895 200.3
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.