CID 138454171

2-docosyl-3-hydroxy-pentatriaconta-16z-enoic acid

Structural Information

Molecular Formula
C58H114O3
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C58H114O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57(59)56(58(60)61)54-52-50-48-46-44-42-40-38-36-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,56-57,59H,3-31,34-55H2,1-2H3,(H,60,61)/b33-32-
InChIKey
WZYRBWLVWSDTCX-KARKAFJISA-N
Compound name
(Z)-2-docosyl-3-hydroxyhexatriacont-16-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

858.8768 Da
Monoisotopic Mass

27.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.88408 319.6
[M+Na]+ 881.86602 320.4
[M-H]- 857.86952 295.4
[M+NH4]+ 876.91062 317.4
[M+K]+ 897.83996 331.3
[M+H-H2O]+ 841.87406 316.0
[M+HCOO]- 903.87500 311.5
[M+CH3COO]- 917.89065 314.1
[M+Na-2H]- 879.85147 294.6
[M]+ 858.87625 317.9
[M]- 858.87735 317.9
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.