CID 171119526

Cer(d18:2/31:0(31oh))

Structural Information

Molecular Formula
C49H95NO4
SMILES
CCC/C=C\CCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O
InChI
InChI=1S/C49H95NO4/c1-2-3-4-5-6-7-8-25-28-31-34-37-40-43-48(53)47(46-52)50-49(54)44-41-38-35-32-29-26-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-27-30-33-36-39-42-45-51/h4-5,40,43,47-48,51-53H,2-3,6-39,41-42,44-46H2,1H3,(H,50,54)/b5-4-,43-40+/t47-,48+/m0/s1
InChIKey
UFKXCGITLCYQMS-QZTDIJAXSA-N
Compound name
N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-31-hydroxyhentriacontanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

761.72614 Da
Monoisotopic Mass

18.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.73342 299.1
[M+Na]+ 784.71536 301.4
[M-H]- 760.71886 281.6
[M+NH4]+ 779.75996 294.7
[M+K]+ 800.68930 307.1
[M+H-H2O]+ 744.72340 294.2
[M+HCOO]- 806.72434 291.2
[M+CH3COO]- 820.73999 293.8
[M+Na-2H]- 782.70081 276.1
[M]+ 761.72559 293.2
[M]- 761.72669 293.2
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.