CID 111958

68959-31-9

Structural Information

Molecular Formula
C46H88N4O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)N(CCN(C1=O)C(=O)CCCCCCCCCCCCCCCCC)CCO)CCO
InChI
InChI=1S/C46H88N4O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(53)49-37-35-47(39-41-51)45(55)48(40-42-52)36-38-50(46(49)56)44(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51-52H,3-42H2,1-2H3
InChIKey
GWDOXPUQJKXPGI-UHFFFAOYSA-N
Compound name
1,3-bis(2-hydroxyethyl)-6,8-di(octadecanoyl)-1,3,6,8-tetrazecane-2,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.6704 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.67768 282.8
[M+Na]+ 815.65962 291.3
[M-H]- 791.66312 271.9
[M+NH4]+ 810.70422 286.5
[M+K]+ 831.63356 290.3
[M+H-H2O]+ 775.66766 283.9
[M+HCOO]- 837.66860 292.6
[M+CH3COO]- 851.68425 293.0
[M+Na-2H]- 813.64507 264.5
[M]+ 792.66985 282.0
[M]- 792.67095 282.0
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.