CID 441109

Dtdp-beta-l-mycarose(2-)

Structural Information

Molecular Formula
C17H28N2O14P2
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)O)O
InChI
InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10-,11+,12+,13+,14-,17+/m0/s1
InChIKey
WILFWCJMOXHLEQ-ORWDRJNOSA-N
Compound name
[(2R,4R,5S,6S)-4,5-dihydroxy-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

12
Patents

546.10156 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.10884 203.3
[M+Na]+ 569.09078 206.8
[M-H]- 545.09428 199.7
[M+NH4]+ 564.13538 203.3
[M+K]+ 585.06472 200.8
[M+H-H2O]+ 529.09882 191.8
[M+HCOO]- 591.09976 206.0
[M+CH3COO]- 605.11541 238.4
[M+Na-2H]- 567.07623 210.8
[M]+ 546.10101 195.5
[M]- 546.10211 195.5
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