CID 5283576

N-(15z-tetracosenoyl)-sphinganine

Structural Information

Molecular Formula
C42H83NO3
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,40-41,44-45H,3-16,19-39H2,1-2H3,(H,43,46)/b18-17-/t40-,41+/m0/s1
InChIKey
YUULKFVZRXQHPM-ATHUGRIKSA-N
Compound name
(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

7
Patents

649.63727 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.64455 278.7
[M+Na]+ 672.62649 281.8
[M+NH4]+ 667.67109 278.0
[M+K]+ 688.60043 280.9
[M-H]- 648.62999 263.7
[M+Na-2H]- 670.61194 276.0
[M]+ 649.63672 275.0
[M]- 649.63782 275.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe