CID 171119510

Cer(d18:1/35:0(35oh))

Structural Information

Molecular Formula
C53H105NO4
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O
InChI
InChI=1S/C53H105NO4/c1-2-3-4-5-6-7-8-29-32-35-38-41-44-47-52(57)51(50-56)54-53(58)48-45-42-39-36-33-30-27-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-28-31-34-37-40-43-46-49-55/h44,47,51-52,55-57H,2-43,45-46,48-50H2,1H3,(H,54,58)/b47-44+/t51-,52+/m0/s1
InChIKey
MCQJGKLLXGTNBD-XKGLAWAESA-N
Compound name
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-35-hydroxypentatriacontanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

819.8044 Da
Monoisotopic Mass

21.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.81168 313.7
[M+Na]+ 842.79362 314.8
[M-H]- 818.79712 293.9
[M+NH4]+ 837.83822 309.0
[M+K]+ 858.76756 322.6
[M+H-H2O]+ 802.80166 308.4
[M+HCOO]- 864.80260 303.5
[M+CH3COO]- 878.81825 305.1
[M+Na-2H]- 840.77907 288.7
[M]+ 819.80385 308.2
[M]- 819.80495 308.2
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.