CID 441097

Dtdp-3-oxo-4,6-dideoxy-alpha-d-glucose

Structural Information

Molecular Formula
C16H24N2O14P2
SMILES
C[C@@H]1CC(=O)[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O
InChI
InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-,15-/m1/s1
InChIKey
RZMOCWAVIGQAOB-DIRLFQLBSA-N
Compound name
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

530.07025 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.077526 207.0
[M+Na]+ 553.059468 209.8
[M-H]- 529.062974 202.9
[M+NH4]+ 548.104073 206.6
[M+K]+ 569.033408 204.7
[M+H-H2O]+ 513.067510 195.2
[M+HCOO]- 575.068451 209.3
[M+CH3COO]- 589.084101 237.0
[M+Na-2H]- 551.044916 213.0
[M]+ 530.06970142 198.7
[M]- 530.07079858 198.7
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.