CID 171120858

Omega-linoleoyloxy-cer(d22:1/24:0)

Structural Information

Molecular Formula
C64H121NO5
SMILES
CCCCCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C64H121NO5/c1-3-5-7-9-11-13-15-17-19-25-29-32-36-40-44-48-52-56-62(67)61(60-66)65-63(68)57-53-49-45-41-37-33-30-26-23-21-20-22-24-27-31-35-39-43-47-51-55-59-70-64(69)58-54-50-46-42-38-34-28-18-16-14-12-10-8-6-4-2/h12,14,18,28,52,56,61-62,66-67H,3-11,13,15-17,19-27,29-51,53-55,57-60H2,1-2H3,(H,65,68)/b14-12-,28-18-,56-52+/t61-,62+/m0/s1
InChIKey
NULQBNJVDIRGNH-DKTVVNRFSA-N
Compound name
[24-[[(E,2S,3R)-1,3-dihydroxydocos-4-en-2-yl]amino]-24-oxotetracosyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

983.9245 Da
Monoisotopic Mass

25.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 984.93178 339.3
[M+Na]+ 1006.9137 341.5
[M-H]- 982.91722 320.6
[M+NH4]+ 1001.9583 340.3
[M+K]+ 1022.8877 352.7
[M+H-H2O]+ 966.92176 335.3
[M+HCOO]- 1028.9227 327.3
[M+CH3COO]- 1042.9384 333.3
[M+Na-2H]- 1004.8992 313.4
[M]+ 983.92395 336.6
[M]- 983.92505 336.6
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.