CID 171120768

Omega-linoleoyloxy-cer(d17:1/32:0)

Structural Information

Molecular Formula
C67H127NO5
SMILES
CCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C67H127NO5/c1-3-5-7-9-11-13-15-17-33-37-41-45-49-53-57-61-67(72)73-62-58-54-50-46-42-38-35-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-34-36-40-44-48-52-56-60-66(71)68-64(63-69)65(70)59-55-51-47-43-39-16-14-12-10-8-6-4-2/h11,13,17,33,55,59,64-65,69-70H,3-10,12,14-16,18-32,34-54,56-58,60-63H2,1-2H3,(H,68,71)/b13-11-,33-17-,59-55+/t64-,65+/m0/s1
InChIKey
DQYJQCJSFSARNN-ZMAOCFBASA-N
Compound name
[32-[[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-32-oxodotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1025.9714 Da
Monoisotopic Mass

26.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1026.9787 347.1
[M+Na]+ 1048.9606 348.9
[M-H]- 1024.9641 327.3
[M+NH4]+ 1044.0052 348.2
[M+K]+ 1064.9346 361.3
[M+H-H2O]+ 1008.9687 343.0
[M+HCOO]- 1070.9696 334.2
[M+CH3COO]- 1084.9853 340.2
[M+Na-2H]- 1046.9461 320.3
[M]+ 1025.9709 345.0
[M]- 1025.9719 345.0
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.