CID 171119530

Cer(t17:0/22:0(2oh))

Structural Information

Molecular Formula
C39H79NO5
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C39H79NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-37(43)39(45)40-35(34-41)38(44)36(42)32-30-28-26-24-22-14-12-10-8-6-4-2/h35-38,41-44H,3-34H2,1-2H3,(H,40,45)/t35-,36+,37?,38-/m0/s1
InChIKey
NHUAYBHCHVUGBQ-IEICXCTKSA-N
Compound name
2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]docosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.5958 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.60308 271.9
[M+Na]+ 664.58502 274.0
[M-H]- 640.58852 259.6
[M+NH4]+ 659.62962 268.6
[M+K]+ 680.55896 277.6
[M+H-H2O]+ 624.59306 267.9
[M+HCOO]- 686.59400 259.4
[M+CH3COO]- 700.60965 270.3
[M+Na-2H]- 662.57047 251.9
[M]+ 641.59525 265.3
[M]- 641.59635 265.3
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.