CID 443244

Udp-6-sulfoquinovose

Structural Information

Molecular Formula
C15H24N2O19P2S
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CS(=O)(=O)O)O)O)O)O)O
InChI
InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
InChIKey
FQANCGQCBCUSMI-JZMIEXBBSA-N
Compound name
[(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

35
Patents

630.0169 Da
Monoisotopic Mass

-7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.02418 214.9
[M+Na]+ 653.00612 218.4
[M-H]- 629.00962 212.2
[M+NH4]+ 648.05072 215.2
[M+K]+ 668.98006 213.7
[M+H-H2O]+ 613.01416 205.1
[M+HCOO]- 675.01510 217.6
[M+CH3COO]- 689.03075 222.1
[M+Na-2H]- 650.99157 221.4
[M]+ 630.01635 207.5
[M]- 630.01745 207.5
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