CID 45480554

(20e)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic acid

Structural Information

Molecular Formula
C80H156O5
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C80H156O5/c1-4-6-8-10-12-14-16-18-20-21-22-38-41-45-49-53-57-61-65-69-73-77(80(83)84)78(81)74-70-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-67-71-75-79(82)85-76(3)72-68-64-60-56-52-48-44-19-17-15-13-11-9-7-5-2/h23-24,76-78,81H,4-22,25-75H2,1-3H3,(H,83,84)/b24-23+
InChIKey
GSDWNFKYFGGJJH-WCWDXBQESA-N
Compound name
(E)-2-docosyl-3-hydroxy-39-nonadecan-2-yloxy-39-oxononatriacont-20-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1197.1953 Da
Monoisotopic Mass

36.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1198.2026 377.2
[M+Na]+ 1220.1845 375.6
[M-H]- 1196.1880 350.8
[M+NH4]+ 1215.2291 380.8
[M+K]+ 1236.1585 395.6
[M+H-H2O]+ 1180.1926 374.0
[M+HCOO]- 1242.1935 358.4
[M+CH3COO]- 1256.2092 365.6
[M+Na-2H]- 1218.1700 347.1
[M]+ 1197.1948 381.1
[M]- 1197.1958 381.1
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.