CID 171119545

Cer(t18:0/35:0(2oh))

Structural Information

Molecular Formula
C53H107NO5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C53H107NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-51(57)53(59)54-49(48-55)52(58)50(56)46-44-42-40-38-36-16-14-12-10-8-6-4-2/h49-52,55-58H,3-48H2,1-2H3,(H,54,59)/t49-,50+,51?,52-/m0/s1
InChIKey
IGZWLMAKWQZIFR-GYZXRQKRSA-N
Compound name
2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]pentatriacontanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

837.81494 Da
Monoisotopic Mass

21.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.82222 314.4
[M+Na]+ 860.80416 314.4
[M-H]- 836.80766 297.0
[M+NH4]+ 855.84876 311.1
[M+K]+ 876.77810 323.6
[M+H-H2O]+ 820.81220 309.2
[M+HCOO]- 882.81314 296.9
[M+CH3COO]- 896.82879 306.6
[M+Na-2H]- 858.78961 289.3
[M]+ 837.81439 308.8
[M]- 837.81549 308.8
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.