CID 46174039

Dtdp-4-ammonio-2,3,4,6-tetradeoxy-alpha-d-glucose(1-)

Structural Information

Molecular Formula
C16H27N3O12P2
SMILES
C[C@@H]1[C@H](CC[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)N
InChI
InChI=1S/C16H27N3O12P2/c1-8-6-19(16(22)18-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(17)9(2)28-14/h6,9-14,20H,3-5,7,17H2,1-2H3,(H,23,24)(H,25,26)(H,18,21,22)/t9-,10+,11+,12-,13-,14-/m1/s1
InChIKey
QBCDCCNQCPTNSU-GSZZWUTPSA-N
Compound name
[(2R,5S,6R)-5-amino-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

515.107 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.11428 207.7
[M+Na]+ 538.09622 212.1
[M-H]- 514.09972 208.1
[M+NH4]+ 533.14082 206.8
[M+K]+ 554.07016 212.1
[M+H-H2O]+ 498.10426 195.1
[M+HCOO]- 560.10520 224.6
[M+CH3COO]- 574.12085 238.1
[M+Na-2H]- 536.08167 216.7
[M]+ 515.10645 203.7
[M]- 515.10755 203.7
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

No patent data available for this compound.