CID 138454170

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

Structural Information

Molecular Formula
C56H110O3
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C56H110O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55(57)54(56(58)59)52-50-48-46-44-42-40-38-36-34-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,54-55,57H,3-29,32-53H2,1-2H3,(H,58,59)/b31-30-
InChIKey
ZVEGUVJUILUDOX-KTMFPKCZSA-N
Compound name
(Z)-2-docosyl-3-hydroxytetratriacont-16-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

830.8455 Da
Monoisotopic Mass

26.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.85278 313.8
[M+Na]+ 853.83472 314.9
[M-H]- 829.83822 290.3
[M+NH4]+ 848.87932 311.6
[M+K]+ 869.80866 325.0
[M+H-H2O]+ 813.84276 310.3
[M+HCOO]- 875.84370 306.3
[M+CH3COO]- 889.85935 309.2
[M+Na-2H]- 851.82017 289.5
[M]+ 830.84495 312.0
[M]- 830.84605 312.0
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.