CID 90657822

Dtdp-3-n,n-dimethylamino-4-oxo-2,3,6-trideoxy-beta-l-allose

Structural Information

Molecular Formula
C18H29N3O13P2
SMILES
C[C@H]1C(=O)[C@@H](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)N(C)C
InChI
InChI=1S/C18H29N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11+,12-,13+,14+,15+/m0/s1
InChIKey
JFYPCDSRMOHQMH-XWSJDDSLSA-N
Compound name
[(2R,4R,6S)-4-(dimethylamino)-6-methyl-5-oxooxan-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

1
References

0
Patents

557.11755 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.12483 215.8
[M+Na]+ 580.10677 218.7
[M-H]- 556.11027 212.8
[M+NH4]+ 575.15137 215.9
[M+K]+ 596.08071 213.1
[M+H-H2O]+ 540.11481 203.5
[M+HCOO]- 602.11575 218.4
[M+CH3COO]- 616.13140 250.1
[M+Na-2H]- 578.09222 224.8
[M]+ 557.11700 212.5
[M]- 557.11810 212.5
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

No patent data available for this compound.