CID 171120872

Omega-linoleoyloxy-cer(t17:0/31:0)

Structural Information

Molecular Formula
C66H127NO6
SMILES
CCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)O
InChI
InChI=1S/C66H127NO6/c1-3-5-7-9-11-13-15-16-31-35-39-43-47-51-55-59-65(71)73-60-56-52-48-44-40-36-33-30-28-26-24-22-20-18-17-19-21-23-25-27-29-32-34-38-42-46-50-54-58-64(70)67-62(61-68)66(72)63(69)57-53-49-45-41-37-14-12-10-8-6-4-2/h11,13,16,31,62-63,66,68-69,72H,3-10,12,14-15,17-30,32-61H2,1-2H3,(H,67,70)/b13-11-,31-16-/t62-,63+,66-/m0/s1
InChIKey
QJASAAZANROFKD-NCLCFZSBSA-N
Compound name
[31-oxo-31-[[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]amino]hentriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1029.9663 Da
Monoisotopic Mass

25.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.973576 346.0
[M+Na]+ 1052.955518 346.4
[M-H]- 1028.959024 327.5
[M+NH4]+ 1048.000123 346.9
[M+K]+ 1068.929458 359.3
[M+H-H2O]+ 1012.963560 341.5
[M+HCOO]- 1074.964501 328.4
[M+CH3COO]- 1088.980151 338.3
[M+Na-2H]- 1050.940966 318.8
[M]+ 1029.96575142 343.7
[M]- 1029.96684858 343.7
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.