CID 3040883

Brn 2917500

Structural Information

Molecular Formula
C23H27NO4S
SMILES
CCOC(C(=O)C1=CC=C(C=C1)SC2CCCCC2)NC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C23H27NO4S/c1-2-28-22(24-18-12-8-17(9-13-18)23(26)27)21(25)16-10-14-20(15-11-16)29-19-6-4-3-5-7-19/h8-15,19,22,24H,2-7H2,1H3,(H,26,27)
InChIKey
WNELFCKVNOHUAW-UHFFFAOYSA-N
Compound name
4-[[2-(4-cyclohexylsulfanylphenyl)-1-ethoxy-2-oxoethyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.16608 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.17336 195.9
[M+Na]+ 436.15530 205.4
[M+NH4]+ 431.19990 202.2
[M+K]+ 452.12924 197.6
[M-H]- 412.15880 200.7
[M+Na-2H]- 434.14075 202.4
[M]+ 413.16553 198.8
[M]- 413.16663 198.8
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

No patent data available for this compound.