CID 101165042

(2s,2'r,3r,4e,8e)-n-2'-hydroxyhexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol

Structural Information

Molecular Formula
C35H67NO4
SMILES
CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H](/C=C/CC/C=C(\C)/CCCCCCCCC)O)O
InChI
InChI=1S/C35H67NO4/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-34(39)35(40)36-32(30-37)33(38)28-25-21-23-27-31(3)26-22-19-17-11-9-7-5-2/h25,27-28,32-34,37-39H,4-24,26,29-30H2,1-3H3,(H,36,40)/b28-25+,31-27+/t32-,33+,34+/m0/s1
InChIKey
ZVEQCJWYRWKARO-IPGBNYNASA-N
Compound name
(2R)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

565.507 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.51428 252.2
[M+Na]+ 588.49622 257.8
[M-H]- 564.49972 242.9
[M+NH4]+ 583.54082 251.2
[M+K]+ 604.47016 258.9
[M+H-H2O]+ 548.50426 249.9
[M+HCOO]- 610.50520 244.9
[M+CH3COO]- 624.52085 257.3
[M+Na-2H]- 586.48167 236.2
[M]+ 565.50645 246.4
[M]- 565.50755 246.4
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

No patent data available for this compound.