CID 145715024

Cer(t18:0/31:0)

Structural Information

Molecular Formula
C49H99NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C49H99NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-48(53)50-46(45-51)49(54)47(52)43-41-39-37-35-33-16-14-12-10-8-6-4-2/h46-47,49,51-52,54H,3-45H2,1-2H3,(H,50,53)/t46-,47+,49-/m0/s1
InChIKey
QIUJEFANMZZFKS-JLPJUISDSA-N
Compound name
N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hentriacontanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

765.7574 Da
Monoisotopic Mass

20.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.76468 303.4
[M+Na]+ 788.74662 305.0
[M-H]- 764.75012 285.7
[M+NH4]+ 783.79122 300.0
[M+K]+ 804.72056 312.1
[M+H-H2O]+ 748.75466 298.9
[M+HCOO]- 810.75560 291.3
[M+CH3COO]- 824.77125 296.5
[M+Na-2H]- 786.73207 279.9
[M]+ 765.75685 298.0
[M]- 765.75795 298.0
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.