CID 171119572

Cer(t18:1(6oh)/27:0(2oh))

Structural Information

Molecular Formula
C45H89NO5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/[C@@H](CCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C45H89NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-44(50)45(51)46-42(40-47)43(49)39-38-41(48)36-34-32-30-28-14-12-10-8-6-4-2/h38-39,41-44,47-50H,3-37,40H2,1-2H3,(H,46,51)/b39-38+/t41-,42+,43-,44?/m1/s1
InChIKey
UHPGVICVJJQLJH-GQPQHBRQSA-N
Compound name
2-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]heptacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

723.6741 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.68138 287.7
[M+Na]+ 746.66332 289.6
[M-H]- 722.66682 274.1
[M+NH4]+ 741.70792 284.7
[M+K]+ 762.63726 295.1
[M+H-H2O]+ 706.67136 283.3
[M+HCOO]- 768.67230 274.0
[M+CH3COO]- 782.68795 285.1
[M+Na-2H]- 744.64877 266.1
[M]+ 723.67355 281.2
[M]- 723.67465 281.2
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.