CID 171118825

1-o-lignoceroyl-omega-linoleoyloxy-cer(d18:1(6oh)/30:0)

Structural Information

Molecular Formula
C92H175NO7
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H](/C=C/C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C92H175NO7/c1-4-7-10-13-16-19-22-25-27-28-29-37-41-44-48-52-57-62-67-72-77-82-92(98)100-86-88(89(95)84-83-87(94)79-74-69-64-59-54-24-21-18-15-12-9-6-3)93-90(96)80-75-70-65-60-55-50-47-43-40-38-35-33-31-30-32-34-36-39-42-45-49-53-58-63-68-73-78-85-99-91(97)81-76-71-66-61-56-51-46-26-23-20-17-14-11-8-5-2/h17,20,26,46,83-84,87-89,94-95H,4-16,18-19,21-25,27-45,47-82,85-86H2,1-3H3,(H,93,96)/b20-17-,46-26-,84-83+/t87?,88-,89+/m0/s1
InChIKey
VCLXYWKINZFBFP-PFUMWLQKSA-N
Compound name
[(E,2S,3R)-3,6-dihydroxy-2-[30-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytriacontanoylamino]icos-4-enyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1406.3369 Da
Monoisotopic Mass

38.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1407.3442 404.4
[M+Na]+ 1429.3261 403.6
[M-H]- 1405.3296 381.6
[M+NH4]+ 1424.3707 411.5
[M+K]+ 1445.3001 425.9
[M+H-H2O]+ 1389.3342 401.0
[M+HCOO]- 1451.3351 380.4
[M+CH3COO]- 1465.3508 392.0
[M+Na-2H]- 1427.3116 373.0
[M]+ 1406.3364 411.8
[M]- 1406.3374 411.8
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.