CID 5327043

Ly2066948

Structural Information

Molecular Formula
C30H31NO5S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=C(C3=C(C=C2)C=C(C=C3)O)OC4=CC=C(C=C4)OCCN5CCCCC5
InChI
InChI=1S/C30H31NO5S/c1-37(33,34)27-13-5-22(6-14-27)28-15-7-23-21-24(32)8-16-29(23)30(28)36-26-11-9-25(10-12-26)35-20-19-31-17-3-2-4-18-31/h5-16,21,32H,2-4,17-20H2,1H3
InChIKey
NJVFOFMHUJJIMB-UHFFFAOYSA-N
Compound name
6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

31
Patents

517.1923 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.19958 224.7
[M+Na]+ 540.18152 228.7
[M-H]- 516.18502 233.8
[M+NH4]+ 535.22612 228.8
[M+K]+ 556.15546 222.3
[M+H-H2O]+ 500.18956 212.5
[M+HCOO]- 562.19050 233.3
[M+CH3COO]- 576.20615 230.2
[M+Na-2H]- 538.16697 225.3
[M]+ 517.19175 225.8
[M]- 517.19285 225.8
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