CID 25137840

Dtdp-d-galacturonate(3-)

Structural Information

Molecular Formula
C16H24N2O17P2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)O)O)O)O)O
InChI
InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/t6-,7+,8+,9-,10+,11+,12-,15?/m0/s1
InChIKey
WNUWWHMCMPDGLG-PCKFEYPISA-N
Compound name
(2S,3R,4S,5R)-3,4,5-trihydroxy-6-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

578.055 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.06228 210.3
[M+Na]+ 601.04422 211.9
[M-H]- 577.04772 207.0
[M+NH4]+ 596.08882 209.8
[M+K]+ 617.01816 208.3
[M+H-H2O]+ 561.05226 199.1
[M+HCOO]- 623.05320 212.4
[M+CH3COO]- 637.06885 243.8
[M+Na-2H]- 599.02967 217.8
[M]+ 578.05445 201.9
[M]- 578.05555 201.9
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

patents stripe