CID 57356779

94291-93-7

Structural Information

Molecular Formula
C61H119NO7
SMILES
CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCCOCC(CCCCCCCC)CCCCCCCCCC)C(=O)OCCOCC(CCCCCCCC)CCCCCCCCCC
InChI
InChI=1S/C61H119NO7/c1-6-11-16-21-26-29-32-37-42-47-59(63)62-58(61(65)69-53-51-67-55-57(44-39-34-25-20-15-10-5)46-41-36-31-28-23-18-13-8-3)48-49-60(64)68-52-50-66-54-56(43-38-33-24-19-14-9-4)45-40-35-30-27-22-17-12-7-2/h56-58H,6-55H2,1-5H3,(H,62,63)/t56?,57?,58-/m0/s1
InChIKey
GURBNZOWXLYRSW-UPJARBDLSA-N
Compound name
bis[2-(2-octyldodecoxy)ethyl] (2S)-2-(dodecanoylamino)pentanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

977.8987 Da
Monoisotopic Mass

23.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.90598 343.8
[M+Na]+ 1000.8879 347.4
[M-H]- 976.89142 329.8
[M+NH4]+ 995.93252 353.8
[M+K]+ 1016.8619 359.0
[M+H-H2O]+ 960.89596 344.0
[M+HCOO]- 1022.8969 329.6
[M+CH3COO]- 1036.9126 335.2
[M+Na-2H]- 998.87337 319.8
[M]+ 977.89815 345.6
[M]- 977.89925 345.6
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.