CID 3017175

Benzoic acid, 4-[1-[[[2-chloro-5-[[1-oxo-2-(3-pentadecylphenoxy)butyl]amino]phenyl]amino]carbonyl]-3,3-dimethyl-2-oxobutoxy]-

Structural Information

Molecular Formula
C45H61ClN2O7
SMILES
CCCCCCCCCCCCCCCC1=CC(=CC=C1)OC(CC)C(=O)NC2=CC(=C(C=C2)Cl)NC(=O)C(C(=O)C(C)(C)C)OC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C45H61ClN2O7/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-32-22-20-23-36(30-32)54-39(7-2)42(50)47-34-26-29-37(46)38(31-34)48-43(51)40(41(49)45(3,4)5)55-35-27-24-33(25-28-35)44(52)53/h20,22-31,39-40H,6-19,21H2,1-5H3,(H,47,50)(H,48,51)(H,52,53)
InChIKey
KWFFRGKTHOHHBY-UHFFFAOYSA-N
Compound name
4-[1-[2-chloro-5-[2-(3-pentadecylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

776.41675 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.42403 292.5
[M+Na]+ 799.40597 286.9
[M-H]- 775.40947 296.9
[M+NH4]+ 794.45057 258.6
[M+K]+ 815.37991 283.1
[M+H-H2O]+ 759.41401 280.7
[M+HCOO]- 821.41495 255.7
[M+CH3COO]- 835.43060 297.4
[M+Na-2H]- 797.39142 281.2
[M]+ 776.41620 303.0
[M]- 776.41730 303.0
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.