CID 118753576

Chembl3544642

Structural Information

Molecular Formula
C24H23NO9
SMILES
C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4
InChI
InChI=1S/C24H23NO9/c26-16(33-24-20(29)18(27)19(28)22(34-24)23(30)31)12-11-15-25-17(13-7-3-1-4-8-13)21(32-15)14-9-5-2-6-10-14/h1-10,18-20,22,24,27-29H,11-12H2,(H,30,31)/t18-,19-,20+,22-,24?/m0/s1
InChIKey
ZONKPOICDFFRNF-UGQOMJHJSA-N
Compound name
(2S,3S,4S,5R)-6-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.13727 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.14455 209.2
[M+Na]+ 492.12649 219.4
[M+NH4]+ 487.17109 211.5
[M+K]+ 508.10043 219.4
[M-H]- 468.12999 214.1
[M+Na-2H]- 490.11194 211.8
[M]+ 469.13672 211.6
[M]- 469.13782 211.6
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.