CID 441102

Dtdp-4-dehydro-3-c-methyl-2,6-dideoxy-beta-l-allose

Structural Information

Molecular Formula
C17H26N2O14P2
SMILES
C[C@H]1C(=O)[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
InChI
InChI=1S/C17H26N2O14P2/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/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10-,11+,12+,13+,17+/m0/s1
InChIKey
JOZTVKXGCLUNKC-DHBRWODKSA-N
Compound name
[(2R,4R,6S)-4-hydroxy-4,6-dimethyl-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

544.08594 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.09322 205.1
[M+Na]+ 567.07516 206.9
[M+NH4]+ 562.11976 204.7
[M+K]+ 583.04910 209.3
[M-H]- 543.07866 197.7
[M+Na-2H]- 565.06061 212.0
[M]+ 544.08539 202.4
[M]- 544.08649 202.4
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.