CID 145714775

N-(heptacosanoyl)-sphinganine

Structural Information

Molecular Formula
C45H91NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C45H91NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-44,47-48H,3-42H2,1-2H3,(H,46,49)/t43-,44+/m0/s1
InChIKey
SYMNDSCZDCKGKJ-JCGOJSMZSA-N
Compound name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]heptacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.6999 Da
Monoisotopic Mass

19.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.70718 291.8
[M+Na]+ 716.68912 295.0
[M-H]- 692.69262 273.8
[M+NH4]+ 711.73372 288.3
[M+K]+ 732.66306 300.0
[M+H-H2O]+ 676.69716 288.1
[M+HCOO]- 738.69810 285.2
[M+CH3COO]- 752.71375 286.2
[M+Na-2H]- 714.67457 270.1
[M]+ 693.69935 287.1
[M]- 693.70045 287.1
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.