CID 171119538

Cer(t18:0/31:0(31oh))

Structural Information

Molecular Formula
C49H99NO5
SMILES
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O)O
InChI
InChI=1S/C49H99NO5/c1-2-3-4-5-6-7-8-27-30-33-36-39-42-47(53)49(55)46(45-52)50-48(54)43-40-37-34-31-28-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-29-32-35-38-41-44-51/h46-47,49,51-53,55H,2-45H2,1H3,(H,50,54)/t46-,47+,49-/m0/s1
InChIKey
YOOJQPLDDIPGAX-JLPJUISDSA-N
Compound name
31-hydroxy-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

781.7523 Da
Monoisotopic Mass

18.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.75958 304.2
[M+Na]+ 804.74152 304.2
[M-H]- 780.74502 286.7
[M+NH4]+ 799.78612 299.2
[M+K]+ 820.71546 311.3
[M+H-H2O]+ 764.74956 298.7
[M+HCOO]- 826.75050 290.4
[M+CH3COO]- 840.76615 295.9
[M+Na-2H]- 802.72697 279.7
[M]+ 781.75175 297.9
[M]- 781.75285 297.9
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.