CID 89999103

Dtxsid50893540

Structural Information

Molecular Formula
C40H76N2O4
SMILES
CCCCCCCCCCCC(=O)OCC(C)(C)C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC
InChI
InChI=1S/C40H76N2O4/c1-7-9-11-13-15-17-19-21-25-29-37(43)45-35-39(3,4)33-41-31-27-23-24-28-32-42-34-40(5,6)36-46-38(44)30-26-22-20-18-16-14-12-10-8-2/h33-34H,7-32,35-36H2,1-6H3
InChIKey
VSXDJUKBLDLTTB-UHFFFAOYSA-N
Compound name
[3-[6-[(3-dodecanoyloxy-2,2-dimethylpropylidene)amino]hexylimino]-2,2-dimethylpropyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

74
Patents

648.5805 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.58778 269.6
[M+Na]+ 671.56972 276.1
[M+NH4]+ 666.61432 274.1
[M+K]+ 687.54366 272.9
[M-H]- 647.57322 259.0
[M+Na-2H]- 669.55517 270.1
[M]+ 648.57995 268.5
[M]- 648.58105 268.5
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

patents stripe