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 205.9
[M+Na]+ 568.10677 209.4
[M-H]- 544.11027 202.1
[M+NH4]+ 563.15137 206.0
[M+K]+ 584.08071 204.5
[M+H-H2O]+ 528.11481 194.1
[M+HCOO]- 590.11575 208.6
[M+CH3COO]- 604.13140 243.1
[M+Na-2H]- 566.09222 215.3
[M]+ 545.11700 200.5
[M]- 545.11810 200.5
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