CID 109574

68134-12-3

Structural Information

Molecular Formula
C81H160N6O5
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)N(CCNC(=O)CCCCCCCCCCCCCCCCC)CCNC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C81H160N6O5/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-77(88)82-69-73-86(74-70-83-78(89)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81(92)87(75-71-84-79(90)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)76-72-85-80(91)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-76H2,1-4H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91)
InChIKey
NPGRHYAMVOZNKY-UHFFFAOYSA-N
Compound name
N-[2-[bis[2-(octadecanoylamino)ethyl]carbamoyl-[2-(octadecanoylamino)ethyl]amino]ethyl]octadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1297.245 Da
Monoisotopic Mass

30.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1298.2523 394.7
[M+Na]+ 1320.2342 404.9
[M-H]- 1296.2377 387.7
[M+NH4]+ 1315.2788 405.5
[M+K]+ 1336.2082 419.1
[M+H-H2O]+ 1280.2423 392.1
[M+HCOO]- 1342.2432 368.1
[M+CH3COO]- 1356.2589 398.8
[M+Na-2H]- 1318.2197 368.9
[M]+ 1297.2445 392.2
[M]- 1297.2455 392.2
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.