CID 124437

127481-29-2

Structural Information

Molecular Formula
C28H27NO3S
SMILES
C1=CC=C(C=C1)CCCC(C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)SCC(=O)O
InChI
InChI=1S/C28H27NO3S/c30-28(31)20-33-27(12-6-9-21-7-2-1-3-8-21)23-14-17-25(18-15-23)32-19-24-16-13-22-10-4-5-11-26(22)29-24/h1-5,7-8,10-11,13-18,27H,6,9,12,19-20H2,(H,30,31)
InChIKey
JOIXGLLMSDPZDN-UHFFFAOYSA-N
Compound name
2-[4-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

81
Patents

457.17117 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.17845 209.3
[M+Na]+ 480.16039 224.6
[M+NH4]+ 475.20499 217.0
[M+K]+ 496.13433 212.7
[M-H]- 456.16389 215.8
[M+Na-2H]- 478.14584 219.1
[M]+ 457.17062 214.1
[M]- 457.17172 214.1
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