CID 56927946

Dtdp-3-acetamido-3,6-dideoxy-alpha-d-galactopyranose(2-)

Structural Information

Molecular Formula
C18H29N3O15P2
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)NC(=O)C)O
InChI
InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1
InChIKey
CWQDRZJUANNJKC-HYPDDMKDSA-N
Compound name
[(2R,3R,4S,5R,6R)-4-acetamido-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

5
References

8
Patents

589.10736 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.11464 217.7
[M+Na]+ 612.09658 219.8
[M-H]- 588.10008 214.5
[M+NH4]+ 607.14118 217.6
[M+K]+ 628.07052 216.0
[M+H-H2O]+ 572.10462 206.0
[M+HCOO]- 634.10556 220.0
[M+CH3COO]- 648.12121 252.0
[M+Na-2H]- 610.08203 227.4
[M]+ 589.10681 212.7
[M]- 589.10791 212.7
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