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
2
Annotation Hits

0
References

6
Patents

570.18494 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.192216 226.3
[M+Na]+ 593.174158 225.9
[M-H]- 569.177664 230.0
[M+NH4]+ 588.218763 220.7
[M+K]+ 609.148098 227.0
[M+H-H2O]+ 553.182200 214.3
[M+HCOO]- 615.183141 230.2
[M+CH3COO]- 629.198791 246.0
[M+Na-2H]- 591.159606 224.0
[M]+ 570.18439142 227.3
[M]- 570.18548858 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.