CID 171118826

1-o-stearoyl-omega-linoleoyloxy-cer(t18:0(4oh,6oh)/32:0)

Structural Information

Molecular Formula
C86H165NO8
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H](C(CC(CCCCCCCCCCCC)O)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C86H165NO8/c1-4-7-10-13-16-19-22-24-41-46-50-55-60-65-70-75-84(91)94-77-72-67-62-57-52-48-44-40-38-36-34-32-30-28-26-27-29-31-33-35-37-39-43-45-49-54-59-64-69-74-83(90)87-81(86(93)82(89)78-80(88)73-68-63-58-53-21-18-15-12-9-6-3)79-95-85(92)76-71-66-61-56-51-47-42-25-23-20-17-14-11-8-5-2/h16,19,24,41,80-82,86,88-89,93H,4-15,17-18,20-23,25-40,42-79H2,1-3H3,(H,87,90)/b19-16-,41-24-/t80?,81-,82?,86-/m0/s1
InChIKey
HPEQDOMWVRCCNH-HHKLOGFGSA-N
Compound name
[(2S,3S)-3,4,6-trihydroxy-2-[32-[(9Z,12Z)-octadeca-9,12-dienoyl]oxydotriacontanoylamino]octadecyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1340.2535 Da
Monoisotopic Mass

34.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1341.2608 393.5
[M+Na]+ 1363.2427 392.0
[M-H]- 1339.2462 373.5
[M+NH4]+ 1358.2873 400.3
[M+K]+ 1379.2167 412.9
[M+H-H2O]+ 1323.2508 389.9
[M+HCOO]- 1385.2517 366.1
[M+CH3COO]- 1399.2674 380.8
[M+Na-2H]- 1361.2282 362.7
[M]+ 1340.2530 399.6
[M]- 1340.2540 399.6
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.