CID 15519422

Dtdp-beta-l-4-epi-vancosamine(1-)

Structural Information

Molecular Formula
C17H29N3O13P2
SMILES
C[C@H]1[C@@H]([C@@](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)(C)N)O
InChI
InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/t9-,10-,11+,12+,13+,14-,17-/m0/s1
InChIKey
HRODALWRJULFHW-FMVYZHRWSA-N
Compound name
[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-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

23
Patents

545.11755 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.12483 206.8
[M+Na]+ 568.10677 208.6
[M+NH4]+ 563.15137 206.6
[M+K]+ 584.08071 210.2
[M-H]- 544.11027 199.5
[M+Na-2H]- 566.09222 213.2
[M]+ 545.11700 204.3
[M]- 545.11810 204.3
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

patents stripe