CID 171119486

Cer(d18:1(4e)/27:0(3oh))

Structural Information

Molecular Formula
C45H89NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O)O
InChI
InChI=1S/C45H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-42(48)40-45(50)46-43(41-47)44(49)39-37-35-33-31-29-26-16-14-12-10-8-6-4-2/h37,39,42-44,47-49H,3-36,38,40-41H2,1-2H3,(H,46,50)/b39-37+/t42-,43+,44-/m1/s1
InChIKey
UDMXFTMJCAYYSY-OSTLLPERSA-N
Compound name
(3R)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hydroxyheptacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.67914 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.68642 288.3
[M+Na]+ 730.66836 291.2
[M-H]- 706.67186 273.0
[M+NH4]+ 725.71296 285.3
[M+K]+ 746.64230 296.2
[M+H-H2O]+ 690.67640 284.3
[M+HCOO]- 752.67734 278.6
[M+CH3COO]- 766.69299 285.0
[M+Na-2H]- 728.65381 266.9
[M]+ 707.67859 282.6
[M]- 707.67969 282.6
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.