CID 447462

Thymidine-5'-diphospho-beta-d-xylose

Structural Information

Molecular Formula
C15H24N2O15P2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O
InChI
InChI=1S/C15H24N2O15P2/c1-6-3-17(15(23)16-13(6)22)10-2-7(18)9(30-10)5-29-33(24,25)32-34(26,27)31-14-12(21)11(20)8(19)4-28-14/h3,7-12,14,18-21H,2,4-5H2,1H3,(H,24,25)(H,26,27)(H,16,22,23)/t7-,8+,9+,10+,11-,12+,14+/m0/s1
InChIKey
AJUADKZRQSBUAK-KDGZBOQCSA-N
Compound name
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

534.0652 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.07248 206.1
[M+Na]+ 557.05442 208.4
[M-H]- 533.05792 201.6
[M+NH4]+ 552.09902 205.5
[M+K]+ 573.02836 204.8
[M+H-H2O]+ 517.06246 194.5
[M+HCOO]- 579.06340 208.2
[M+CH3COO]- 593.07905 234.6
[M+Na-2H]- 555.03987 212.1
[M]+ 534.06465 196.7
[M]- 534.06575 196.7
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