CID 170564283

1-o-isodocosyl oleate

Structural Information

Molecular Formula
C40H78O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C40H78O2/c1-4-5-6-7-8-9-10-11-15-19-22-25-28-31-34-37-40(41)42-38-35-32-29-26-23-20-17-14-12-13-16-18-21-24-27-30-33-36-39(2)3/h11,15,39H,4-10,12-14,16-38H2,1-3H3/b15-11-
InChIKey
SPPMDZYNNNEDQU-PTNGSMBKSA-N
Compound name
20-methylhenicosyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.60016 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.60744 264.9
[M+Na]+ 613.58938 270.8
[M-H]- 589.59288 246.1
[M+NH4]+ 608.63398 265.1
[M+K]+ 629.56332 273.7
[M+H-H2O]+ 573.59742 264.6
[M+HCOO]- 635.59836 269.1
[M+CH3COO]- 649.61401 269.1
[M+Na-2H]- 611.57483 248.0
[M]+ 590.59961 265.3
[M]- 590.60071 265.3
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.