CID 25183813

Schembl3031617

Structural Information

Molecular Formula
C28H30N2O12
SMILES
COC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H](C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OC4=NC(=CC(=N4)CO)CO
InChI
InChI=1S/C28H30N2O12/c1-39-28(15-8-4-2-5-9-15,16-10-6-3-7-11-16)23(41-27-29-17(13-31)12-18(14-32)30-27)25(38)42-26-21(35)19(33)20(34)22(40-26)24(36)37/h2-12,19-23,26,31-35H,13-14H2,1H3,(H,36,37)/t19-,20-,21+,22-,23+,26-/m0/s1
InChIKey
ZLQZORAKRCFAGY-MVTLKLODSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(2S)-2-[4,6-bis(hydroxymethyl)pyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

586.1799 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.18718 230.8
[M+Na]+ 609.16912 238.1
[M+NH4]+ 604.21372 229.2
[M+K]+ 625.14306 239.7
[M-H]- 585.17262 231.5
[M+Na-2H]- 607.15457 232.3
[M]+ 586.17935 231.3
[M]- 586.18045 231.3
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