CID 10416802

Nsc688076

Structural Information

Molecular Formula
C25H39N5O15
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)N4C=CC(=NC4=O)N)O)O)CO)CO)O)O
InChI
InChI=1S/C25H39N5O15/c1-8(33)27-14-18(37)16(35)10(5-31)43-24(14)45-21-11(6-32)44-23(15(19(21)38)28-9(2)34)41-7-12-17(36)20(39)22(42-12)30-4-3-13(26)29-25(30)40/h3-4,10-12,14-24,31-32,35-39H,5-7H2,1-2H3,(H,27,33)(H,28,34)(H2,26,29,40)/t10-,11-,12-,14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+/m1/s1
InChIKey
AAXBYWCGVCDLAE-XRAKPRHUSA-N
Compound name
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.24426 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.25154 245.7
[M+Na]+ 672.23348 244.4
[M-H]- 648.23698 238.9
[M+NH4]+ 667.27808 244.9
[M+K]+ 688.20742 247.1
[M+H-H2O]+ 632.24152 235.8
[M+HCOO]- 694.24246 246.4
[M+CH3COO]- 708.25811 250.1
[M+Na-2H]- 670.21893 266.7
[M]+ 649.24371 251.8
[M]- 649.24481 251.8
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.