CID 171120857

Omega-linoleoyloxy-cer(d22:1(6oh)/30:0)

Structural Information

Molecular Formula
C70H133NO6
SMILES
CCCCCCCCCCCCCCCC[C@H](/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)O
InChI
InChI=1S/C70H133NO6/c1-3-5-7-9-11-13-15-17-32-37-41-45-49-53-57-61-70(76)77-64-58-54-50-46-42-38-34-31-29-27-25-23-21-19-20-22-24-26-28-30-33-36-40-44-48-52-56-60-69(75)71-67(65-72)68(74)63-62-66(73)59-55-51-47-43-39-35-18-16-14-12-10-8-6-4-2/h11,13,17,32,62-63,66-68,72-74H,3-10,12,14-16,18-31,33-61,64-65H2,1-2H3,(H,71,75)/b13-11-,32-17-,63-62+/t66-,67+,68-/m1/s1
InChIKey
RGBWECDKELSZAB-FMORBPFTSA-N
Compound name
[30-oxo-30-[[(E,2S,3R,6R)-1,3,6-trihydroxydocos-4-en-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1084.0133 Da
Monoisotopic Mass

26.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.0206 353.4
[M+Na]+ 1107.0025 353.8
[M-H]- 1083.0060 334.4
[M+NH4]+ 1102.0471 354.7
[M+K]+ 1122.9765 367.9
[M+H-H2O]+ 1067.0106 348.8
[M+HCOO]- 1129.0115 335.5
[M+CH3COO]- 1143.0272 346.5
[M+Na-2H]- 1104.9880 325.6
[M]+ 1084.0128 351.8
[M]- 1084.0138 351.8
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.