CID 5282276

Alpha-semegma mycolic acid

Structural Information

Molecular Formula
C77H150O3
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C77H150O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-56-58-60-62-64-66-68-70-72-74-76(78)75(77(79)80)73-71-69-67-65-63-61-59-57-55-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,46-47,75-76,78H,3-30,33-45,48-74H2,1-2H3,(H,79,80)/b32-31-,47-46+
InChIKey
OTBHVUMGIGNBIY-FZQKJBIYSA-N
Compound name
(21E,36Z)-2-docosyl-3-hydroxypentapentaconta-21,36-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1123.1584 Da
Monoisotopic Mass

36.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1124.1657 367.2
[M+Na]+ 1146.1476 365.8
[M-H]- 1122.1511 337.3
[M+NH4]+ 1141.1922 365.7
[M+K]+ 1162.1216 383.9
[M+H-H2O]+ 1106.1557 362.4
[M+HCOO]- 1168.1566 354.0
[M+CH3COO]- 1182.1723 357.1
[M+Na-2H]- 1144.1331 337.0
[M]+ 1123.1579 368.1
[M]- 1123.1589 368.1
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.