CID 87792472

N-(heneicosanoyl)-sphinganine

Structural Information

Molecular Formula
C39H79NO3
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C39H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,40,43)/t37-,38+/m0/s1
InChIKey
UENBFMKLOLVHJY-QPPIDDCLSA-N
Compound name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]henicosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

609.606 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.61328 272.5
[M+Na]+ 632.59522 276.8
[M-H]- 608.59872 256.8
[M+NH4]+ 627.63982 269.1
[M+K]+ 648.56916 279.3
[M+H-H2O]+ 592.60326 269.5
[M+HCOO]- 654.60420 268.2
[M+CH3COO]- 668.61985 269.9
[M+Na-2H]- 630.58067 253.3
[M]+ 609.60545 267.9
[M]- 609.60655 267.9
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

patents stripe