CID 23250405

Dtdp-beta-l-daunosamine

Structural Information

Molecular Formula
C16H27N3O13P2
SMILES
C[C@H]1[C@H]([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)N)O
InChI
InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9-,10-,11+,12+,13+,14+/m0/s1
InChIKey
CEQVCLWWGAYCPR-QUTCXQLSSA-N
Compound name
[(2R,4S,5S,6S)-4-amino-5-hydroxy-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

2
References

0
Patents

531.1019 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.109176 210.2
[M+Na]+ 554.091118 213.0
[M-H]- 530.094624 205.8
[M+NH4]+ 549.135723 210.0
[M+K]+ 570.065058 209.8
[M+H-H2O]+ 514.099160 198.2
[M+HCOO]- 576.100101 212.6
[M+CH3COO]- 590.115751 240.8
[M+Na-2H]- 552.076566 218.4
[M]+ 531.10135142 204.4
[M]- 531.10244858 204.4
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.