CID 3066812

1-alpha-(3'-pentadecyl-4'-chlorophenoxy)propionamido-2,5-dimethylpyrrole

Structural Information

Molecular Formula
C30H47ClN2O2
SMILES
CCCCCCCCCCCCCCCC1=C(C=CC(=C1)OC(C)C(=O)NN2C(=CC=C2C)C)Cl
InChI
InChI=1S/C30H47ClN2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-23-28(21-22-29(27)31)35-26(4)30(34)32-33-24(2)19-20-25(33)3/h19-23,26H,5-18H2,1-4H3,(H,32,34)
InChIKey
LDASSOCWUOLSAW-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-pentadecylphenoxy)-N-(2,5-dimethylpyrrol-1-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.3326 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.33988 234.9
[M+Na]+ 525.32182 237.5
[M-H]- 501.32532 238.2
[M+NH4]+ 520.36642 243.2
[M+K]+ 541.29576 229.7
[M+H-H2O]+ 485.32986 225.0
[M+HCOO]- 547.33080 248.2
[M+CH3COO]- 561.34645 248.8
[M+Na-2H]- 523.30727 226.7
[M]+ 502.33205 244.7
[M]- 502.33315 244.7
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.