CID 441097

Dtdp-3-dehydro-4,6-dideoxy-alpha-d-glucose(2-)

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]+ 531.07753 207.0
[M+Na]+ 553.05947 209.8
[M-H]- 529.06297 202.9
[M+NH4]+ 548.10407 206.6
[M+K]+ 569.03341 204.7
[M+H-H2O]+ 513.06751 195.2
[M+HCOO]- 575.06845 209.3
[M+CH3COO]- 589.08410 237.0
[M+Na-2H]- 551.04492 213.0
[M]+ 530.06970 198.7
[M]- 530.07080 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.