CID 71581008

Keto meromycolic acid

Structural Information

Molecular Formula
C81H158O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C81H158O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-30-34-41-47-53-59-65-71-78(81(84)85)80(83)73-67-61-55-49-43-37-36-40-46-52-58-64-70-77-74-76(77)69-63-57-51-45-39-33-29-27-31-35-42-48-54-60-66-72-79(82)75(3)68-62-56-50-44-38-32-28-25-21-19-17-15-13-11-9-7-5-2/h75-78,80,83H,4-74H2,1-3H3,(H,84,85)
InChIKey
UABNIVVXQNTSRT-UHFFFAOYSA-N
Compound name
2-[1-hydroxy-15-[2-(19-methyl-18-oxooctatriacontyl)cyclopropyl]pentadecyl]tetracosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1195.2161 Da
Monoisotopic Mass

37.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1196.2234 379.8
[M+Na]+ 1218.2053 379.0
[M-H]- 1194.2088 352.3
[M+NH4]+ 1213.2499 382.4
[M+K]+ 1234.1793 398.0
[M+H-H2O]+ 1178.2134 377.0
[M+HCOO]- 1240.2143 363.5
[M+CH3COO]- 1254.2300 363.0
[M+Na-2H]- 1216.1908 350.9
[M]+ 1195.2156 388.5
[M]- 1195.2166 388.5
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.