CID 25150859

Dtdp-3-azaniumyl-3,6-dideoxy-alpha-d-glucose(1-)

Structural Information

Molecular Formula
C16H27N3O14P2
SMILES
C[C@@H]1[C@H]([C@@H]([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)N)O
InChI
InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1
InChIKey
KVYJLJOGNUNRJK-HALQBZCBSA-N
Compound name
[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-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

547.0968 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.10408 211.6
[M+Na]+ 570.08602 214.2
[M-H]- 546.08952 207.3
[M+NH4]+ 565.13062 211.4
[M+K]+ 586.05996 211.3
[M+H-H2O]+ 530.09406 200.1
[M+HCOO]- 592.09500 213.9
[M+CH3COO]- 606.11065 243.7
[M+Na-2H]- 568.07147 220.3
[M]+ 547.09625 205.2
[M]- 547.09735 205.2
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