CID 49793231

Db-959 sodium

Structural Information

Molecular Formula
C25H27NO5
SMILES
CCC1=C(N=C(O1)C2=CC=C(C=C2)OC)CCOC3=CC4=C(C=C3)[C@@H](CC4)CC(=O)O
InChI
InChI=1S/C25H27NO5/c1-3-23-22(26-25(31-23)16-6-8-19(29-2)9-7-16)12-13-30-20-10-11-21-17(14-20)4-5-18(21)15-24(27)28/h6-11,14,18H,3-5,12-13,15H2,1-2H3,(H,27,28)/t18-/m0/s1
InChIKey
BINJXYDNGPHRGX-SFHVURJKSA-N
Compound name
2-[(1S)-5-[2-[5-ethyl-2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

421.18893 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.19621 202.7
[M+Na]+ 444.17815 215.0
[M+NH4]+ 439.22275 208.8
[M+K]+ 460.15209 212.1
[M-H]- 420.18165 207.9
[M+Na-2H]- 442.16360 207.0
[M]+ 421.18838 205.9
[M]- 421.18948 205.9
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