CID 171364895

Cmp-neu5,8ac2(2-)

Structural Information

Molecular Formula
C22H33N4O17P
SMILES
CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)OC(=O)C)O)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O
InChI
InChI=1S/C22H33N4O17P/c1-8(28)24-14-10(30)5-22(20(34)35,42-18(14)16(32)11(6-27)40-9(2)29)43-44(37,38)39-7-12-15(31)17(33)19(41-12)26-4-3-13(23)25-21(26)36/h3-4,10-12,14-19,27,30-33H,5-7H2,1-2H3,(H,24,28)(H,34,35)(H,37,38)(H2,23,25,36)/t10-,11+,12+,14+,15+,16+,17+,18+,19+,22+/m0/s1
InChIKey
BQTSNMUBUZXVKN-BFFRMRRTSA-N
Compound name
(2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-acetyloxy-1,3-dihydroxypropyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.15784 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.16512 227.9
[M+Na]+ 679.14706 227.0
[M-H]- 655.15056 225.9
[M+NH4]+ 674.19166 227.8
[M+K]+ 695.12100 224.7
[M+H-H2O]+ 639.15510 214.4
[M+HCOO]- 701.15604 229.7
[M+CH3COO]- 715.17169 233.9
[M+Na-2H]- 677.13251 245.0
[M]+ 656.15729 232.4
[M]- 656.15839 232.4
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.