CID 154699666

Ns00117413

Structural Information

Molecular Formula
C28H30N2O11
SMILES
CC1=CC(=NC(=N1)O[C@H](C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(C3=CC=CC=C3)(C4=CC=CC=C4)OC)CO
InChI
InChI=1S/C28H30N2O11/c1-15-13-18(14-31)30-27(29-15)40-23(25(37)41-26-21(34)19(32)20(33)22(39-26)24(35)36)28(38-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,19-23,26,31-34H,14H2,1-2H3,(H,35,36)/t19-,20-,21+,22-,23+,26?/m0/s1
InChIKey
HYNPRXQATWYSER-KFXNSFBMSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2S)-2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoyl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

570.18494 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.19222 226.3
[M+Na]+ 593.17416 225.9
[M-H]- 569.17766 230.0
[M+NH4]+ 588.21876 220.7
[M+K]+ 609.14810 227.0
[M+H-H2O]+ 553.18220 214.3
[M+HCOO]- 615.18314 230.2
[M+CH3COO]- 629.19879 246.0
[M+Na-2H]- 591.15961 224.0
[M]+ 570.18439 227.3
[M]- 570.18549 227.3
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

No patent data available for this compound.