CID 171116421

Mecer(d19:1/24:0)

Structural Information

Molecular Formula
C43H85NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC[C@@H](C)CC)O
InChI
InChI=1S/C43H85NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-38-43(47)44-41(39-45)42(46)37-34-31-28-25-23-22-24-27-30-33-36-40(3)5-2/h34,37,40-42,45-46H,4-33,35-36,38-39H2,1-3H3,(H,44,47)/b37-34+/t40-,41-,42+/m0/s1
InChIKey
WIRLNJFWUPWWPC-NEGXYRBSSA-N
Compound name
N-[(E,2S,3R,16S)-1,3-dihydroxy-16-methyloctadec-4-en-2-yl]tetracosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.65295 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.66023 281.4
[M+Na]+ 686.64217 286.1
[M-H]- 662.64567 266.5
[M+NH4]+ 681.68677 279.9
[M+K]+ 702.61611 290.3
[M+H-H2O]+ 646.65021 278.6
[M+HCOO]- 708.65115 274.1
[M+CH3COO]- 722.66680 280.3
[M+Na-2H]- 684.62762 261.8
[M]+ 663.65240 276.7
[M]- 663.65350 276.7
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.