CID 3040882

Brn 2923752

Structural Information

Molecular Formula
C29H41NO4S
SMILES
CCCCCCCCCCCCSC1=CC=C(C=C1)C(=O)C(NC2=CC=C(C=C2)C(=O)O)OCC
InChI
InChI=1S/C29H41NO4S/c1-3-5-6-7-8-9-10-11-12-13-22-35-26-20-16-23(17-21-26)27(31)28(34-4-2)30-25-18-14-24(15-19-25)29(32)33/h14-21,28,30H,3-13,22H2,1-2H3,(H,32,33)
InChIKey
BCVYSVSLBNNDTQ-UHFFFAOYSA-N
Compound name
4-[[2-(4-dodecylsulfanylphenyl)-1-ethoxy-2-oxoethyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.27563 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.28291 226.8
[M+Na]+ 522.26485 226.1
[M-H]- 498.26835 229.2
[M+NH4]+ 517.30945 232.3
[M+K]+ 538.23879 219.9
[M+H-H2O]+ 482.27289 216.4
[M+HCOO]- 544.27383 238.4
[M+CH3COO]- 558.28948 243.5
[M+Na-2H]- 520.25030 220.4
[M]+ 499.27508 233.7
[M]- 499.27618 233.7
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.