CID 441100

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

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

2
References

3
Patents

530.07025 Da
Monoisotopic Mass

-3.4
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

literature stripe

Patent stripe

patents stripe