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 197.5
[M+Na]+ 436.15530 197.9
[M-H]- 412.15880 203.6
[M+NH4]+ 431.19990 205.9
[M+K]+ 452.12924 193.4
[M+H-H2O]+ 396.16334 188.1
[M+HCOO]- 458.16428 208.4
[M+CH3COO]- 472.17993 223.7
[M+Na-2H]- 434.14075 194.2
[M]+ 413.16553 195.8
[M]- 413.16663 195.8
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.