CID 46173793

Dtdp-alpha-d-mycaminose(1-)

Structural Information

Molecular Formula
C18H31N3O14P2
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(C)C)O
InChI
InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1
InChIKey
IJJNPDQFXCRKOA-WHRNYZGVSA-N
Compound name
[(2R,3R,4S,5S,6R)-4-(dimethylamino)-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

575.1281 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.13538 218.2
[M+Na]+ 598.11732 220.9
[M-H]- 574.12082 215.1
[M+NH4]+ 593.16192 218.3
[M+K]+ 614.09126 216.3
[M+H-H2O]+ 558.12536 206.4
[M+HCOO]- 620.12630 220.7
[M+CH3COO]- 634.14195 251.8
[M+Na-2H]- 596.10277 228.0
[M]+ 575.12755 214.3
[M]- 575.12865 214.3
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