CID 135461000

Molybdopterin cytosine dinucleotide

Structural Information

Molecular Formula
C19H26N8O13P2S2
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3C(=C([C@H]4[C@@H](O3)NC5=C(N4)C(=O)NC(=N5)N)S)S)O)O
InChI
InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/t5-,6-,8+,10-,11-,16-,17-/m1/s1
InChIKey
WKSPNQYEWZEMMI-FEFZDOOUSA-N
Compound name
[[(5aR,8R,9aR)-2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

32
Patents

700.0536 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.06088 242.9
[M+Na]+ 723.04282 249.2
[M-H]- 699.04632 233.9
[M+NH4]+ 718.08742 242.9
[M+K]+ 739.01676 241.4
[M+H-H2O]+ 683.05086 231.9
[M+HCOO]- 745.05180 244.5
[M+CH3COO]- 759.06745 248.1
[M+Na-2H]- 721.02827 241.5
[M]+ 700.05305 250.2
[M]- 700.05415 250.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe