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 203.1
[M+Na]+ 536.06762 205.1
[M-H]- 512.07112 194.7
[M+NH4]+ 531.11222 201.5
[M+K]+ 552.04156 205.5
[M+H-H2O]+ 496.07566 193.3
[M+HCOO]- 558.07660 210.1
[M+CH3COO]- 572.09225 232.9
[M+Na-2H]- 534.05307 207.8
[M]+ 513.07785 209.5
[M]- 513.07895 209.5
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.