CID 171116423

Cer(t22:1(9z)(21me)/16:0(2oh[r]))

Structural Information

Molecular Formula
C39H77NO5
SMILES
CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCC/C=C\CCCCCCCCCCC(C)C)O)O)O
InChI
InChI=1S/C39H77NO5/c1-4-5-6-7-8-9-10-16-20-23-26-29-32-37(43)39(45)40-35(33-41)38(44)36(42)31-28-25-22-19-17-14-12-11-13-15-18-21-24-27-30-34(2)3/h17,19,34-38,41-44H,4-16,18,20-33H2,1-3H3,(H,40,45)/b19-17-/t35-,36+,37+,38-/m0/s1
InChIKey
FKHLMCKTTFNRSS-FRCFPQLISA-N
Compound name
(2R)-2-hydroxy-N-[(Z,2S,3S,4R)-1,3,4-trihydroxy-21-methyldocos-9-en-2-yl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.5802 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.58748 267.6
[M+Na]+ 662.56942 270.8
[M-H]- 638.57292 257.6
[M+NH4]+ 657.61402 266.2
[M+K]+ 678.54336 274.5
[M+H-H2O]+ 622.57746 264.3
[M+HCOO]- 684.57840 253.7
[M+CH3COO]- 698.59405 269.9
[M+Na-2H]- 660.55487 249.0
[M]+ 639.57965 261.0
[M]- 639.58075 261.0
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.