CID 5271816

Schembl6713565

Structural Information

Molecular Formula
C22H34N3O13P
SMILES
CC(C)(C)C(=O)OCOP(=O)(OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CN=C(C2=O)C(=O)N)O)O)OCOC(=O)C(C)(C)C
InChI
InChI=1S/C22H34N3O13P/c1-21(2,3)19(30)33-10-36-39(32,37-11-34-20(31)22(4,5)6)35-9-12-14(26)15(27)18(38-12)25-8-7-24-13(16(23)28)17(25)29/h7-8,12,14-15,18,26-27H,9-11H2,1-6H3,(H2,23,28)/t12-,14-,15-,18-/m1/s1
InChIKey
UFRDAOCFWKFVLZ-SCFUHWHPSA-N
Compound name
[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

579.1829 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.19018 207.0
[M+Na]+ 602.17212 218.9
[M-H]- 578.17562 219.8
[M+NH4]+ 597.21672 220.8
[M+K]+ 618.14606 207.9
[M+H-H2O]+ 562.18016 210.9
[M+HCOO]- 624.18110 229.9
[M+CH3COO]- 638.19675 252.1
[M+Na-2H]- 600.15757 226.7
[M]+ 579.18235 210.4
[M]- 579.18345 210.4
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

patents stripe