CID 171119569

Cer(t18:1(6oh)/25:0)

Structural Information

Molecular Formula
C43H85NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/[C@@H](CCCCCCCCCCCC)O)O
InChI
InChI=1S/C43H85NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-43(48)44-41(39-45)42(47)38-37-40(46)35-33-31-29-27-14-12-10-8-6-4-2/h37-38,40-42,45-47H,3-36,39H2,1-2H3,(H,44,48)/b38-37+/t40-,41+,42-/m1/s1
InChIKey
FPBIZJJXPSAZJI-UPXGJMFDSA-N
Compound name
N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]pentacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

679.6479 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.65518 282.1
[M+Na]+ 702.63712 285.3
[M-H]- 678.64062 267.5
[M+NH4]+ 697.68172 279.0
[M+K]+ 718.61106 289.5
[M+H-H2O]+ 662.64516 278.3
[M+HCOO]- 724.64610 273.1
[M+CH3COO]- 738.66175 279.7
[M+Na-2H]- 700.62257 261.5
[M]+ 679.64735 276.3
[M]- 679.64845 276.3
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.