CID 5288231

Ns00072842

Structural Information

Molecular Formula
C17H22N4O12PS
SMILES
CC1=CC2=C(C=C1C)[N+](=C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C17H21N4O12PS/c1-7-3-9-10(4-8(7)2)21(35(30,31)32)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-33-34(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3-,19,25,26,27,28,29,30,31,32)/p+1/t11-,12+,14-/m0/s1
InChIKey
ZLPUGFBBLGQWBS-SCRDCRAPSA-O
Compound name
7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-5-ium-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.0693 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.07658 204.2
[M+Na]+ 560.05852 212.0
[M-H]- 536.06202 197.7
[M+NH4]+ 555.10312 205.9
[M+K]+ 576.03246 196.6
[M+H-H2O]+ 520.06656 190.0
[M+HCOO]- 582.06750 208.5
[M+CH3COO]- 596.08315 226.4
[M+Na-2H]- 558.04397 211.0
[M]+ 537.06875 226.4
[M]- 537.06985 226.4
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.