CID 15511091

N-(nonadecanoyl)-sphinganine

Structural Information

Molecular Formula
C37H75NO3
SMILES
CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C37H75NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37(41)38-35(34-39)36(40)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,38,41)/t35-,36+/m0/s1
InChIKey
ZNVQCANCZXMJOJ-MPQUPPDSSA-N
Compound name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]nonadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

581.5747 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.58198 265.9
[M+Na]+ 604.56392 270.5
[M-H]- 580.56742 251.0
[M+NH4]+ 599.60852 262.6
[M+K]+ 620.53786 272.2
[M+H-H2O]+ 564.57196 263.1
[M+HCOO]- 626.57290 262.3
[M+CH3COO]- 640.58855 264.4
[M+Na-2H]- 602.54937 247.5
[M]+ 581.57415 261.4
[M]- 581.57525 261.4
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