CID 59874260

Schembl11636039

Structural Information

Molecular Formula
C26H40ClNO4
SMILES
CCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)CC(=O)C(C)(C)C
InChI
InChI=1S/C26H40ClNO4/c1-5-6-7-8-9-10-11-12-13-14-17-32-25(31)20-15-16-21(27)22(18-20)28-24(30)19-23(29)26(2,3)4/h15-16,18H,5-14,17,19H2,1-4H3,(H,28,30)
InChIKey
JNKVRQQBUPXOMR-UHFFFAOYSA-N
Compound name
dodecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

465.2646 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.27188 219.2
[M+Na]+ 488.25382 221.5
[M-H]- 464.25732 220.9
[M+NH4]+ 483.29842 228.5
[M+K]+ 504.22776 216.2
[M+H-H2O]+ 448.26186 211.9
[M+HCOO]- 510.26280 231.6
[M+CH3COO]- 524.27845 239.2
[M+Na-2H]- 486.23927 214.6
[M]+ 465.26405 228.6
[M]- 465.26515 228.6
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.