CID 441098

Dtdp-3-azaniumyl-3,4,6-trideoxy-alpha-d-glucose(1-)

Structural Information

Molecular Formula
C16H27N3O13P2
SMILES
C[C@@H]1C[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
InChI
InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10+,11-,12-,13-,15-/m1/s1
InChIKey
MXOBHOLDACULIR-YIQYKESKSA-N
Compound name
[(2R,3R,4S,6R)-4-amino-3-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

0
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]+ 532.10918 210.2
[M+Na]+ 554.09112 213.0
[M-H]- 530.09462 205.8
[M+NH4]+ 549.13572 210.0
[M+K]+ 570.06506 209.8
[M+H-H2O]+ 514.09916 198.2
[M+HCOO]- 576.10010 212.6
[M+CH3COO]- 590.11575 240.8
[M+Na-2H]- 552.07657 218.4
[M]+ 531.10135 204.4
[M]- 531.10245 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.