CID 446758

(s)-3-(4-(2-carbazol-9-yl-ethoxy)-phenyl)-2-ethoxy-propionic acid

Structural Information

Molecular Formula
C25H25NO4
SMILES
CCO[C@@H](CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3C4=CC=CC=C42)C(=O)O
InChI
InChI=1S/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
InChIKey
WUZIMDSVRIBNNI-DEOSSOPVSA-N
Compound name
(2S)-3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-ethoxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

41
Patents

403.17834 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.18562 198.8
[M+Na]+ 426.16756 205.0
[M-H]- 402.17106 204.4
[M+NH4]+ 421.21216 210.7
[M+K]+ 442.14150 199.6
[M+H-H2O]+ 386.17560 189.2
[M+HCOO]- 448.17654 216.7
[M+CH3COO]- 462.19219 222.4
[M+Na-2H]- 424.15301 200.2
[M]+ 403.17779 204.4
[M]- 403.17889 204.4
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

patents stripe