CID 171119516

Cer(d18:2/25:0)

Structural Information

Molecular Formula
C43H83NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C43H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h8,10,36,38,41-42,45-46H,3-7,9,11-35,37,39-40H2,1-2H3,(H,44,47)/b10-8-,38-36+/t41-,42+/m0/s1
InChIKey
MTKLJPZIYLXHBB-WHGUNNIFSA-N
Compound name
N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]pentacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.63727 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.64455 280.1
[M+Na]+ 684.62649 284.9
[M-H]- 660.62999 264.5
[M+NH4]+ 679.67109 277.3
[M+K]+ 700.60043 288.1
[M+H-H2O]+ 644.63453 276.7
[M+HCOO]- 706.63547 276.0
[M+CH3COO]- 720.65112 278.5
[M+Na-2H]- 682.61194 260.4
[M]+ 661.63672 275.0
[M]- 661.63782 275.0
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.