CID 118701797

1-o-lignoceroyl-cer(d18:1/18:0)

Structural Information

Molecular Formula
C60H117NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C60H117NO4/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-34-37-40-43-46-49-52-55-60(64)65-56-57(58(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)61-59(63)54-51-48-45-42-39-36-33-26-23-20-17-14-11-8-5-2/h50,53,57-58,62H,4-49,51-52,54-56H2,1-3H3,(H,61,63)/b53-50+/t57-,58+/m0/s1
InChIKey
ZQDBFDJPHFFEFJ-BSUXNWSHSA-N
Compound name
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

915.89825 Da
Monoisotopic Mass

26.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.90553 333.2
[M+Na]+ 938.88747 336.4
[M-H]- 914.89097 314.1
[M+NH4]+ 933.93207 335.2
[M+K]+ 954.86141 346.9
[M+H-H2O]+ 898.89551 330.4
[M+HCOO]- 960.89645 322.6
[M+CH3COO]- 974.91210 326.4
[M+Na-2H]- 936.87292 308.5
[M]+ 915.89770 331.1
[M]- 915.89880 331.1
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.