CID 171119562

Cer(t18:1(6oh)/21:0(2oh))

Structural Information

Molecular Formula
C39H77NO5
SMILES
CCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/[C@@H](CCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C39H77NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-38(44)39(45)40-36(34-41)37(43)33-32-35(42)30-28-26-24-22-14-12-10-8-6-4-2/h32-33,35-38,41-44H,3-31,34H2,1-2H3,(H,40,45)/b33-32+/t35-,36+,37-,38?/m1/s1
InChIKey
TYQZVPVNVGLVQN-KAPJEIGVSA-N
Compound name
2-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]henicosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.5802 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.58748 269.0
[M+Na]+ 662.56942 271.8
[M-H]- 638.57292 257.5
[M+NH4]+ 657.61402 266.0
[M+K]+ 678.54336 274.9
[M+H-H2O]+ 622.57746 265.1
[M+HCOO]- 684.57840 257.5
[M+CH3COO]- 698.59405 269.1
[M+Na-2H]- 660.55487 249.6
[M]+ 639.57965 262.2
[M]- 639.58075 262.2
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.