CID 138454210

Lmfa01160069

Structural Information

Molecular Formula
C72H142O4
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C72H142O4/c1-4-6-8-10-12-14-16-18-20-22-33-37-41-45-49-53-57-61-65-69(72(75)76)71(74)67-63-59-55-51-47-43-39-35-32-30-28-26-24-23-25-27-29-31-34-38-42-46-50-54-58-62-66-70(73)68(3)64-60-56-52-48-44-40-36-21-19-17-15-13-11-9-7-5-2/h68-69,71,74H,4-67H2,1-3H3,(H,75,76)
InChIKey
BSDIWRBAJNCVGR-UHFFFAOYSA-N
Compound name
3-hydroxy-2-icosyl-33-methyl-32-oxohenpentacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1071.0908 Da
Monoisotopic Mass

33.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1072.0981 357.0
[M+Na]+ 1094.0800 356.4
[M-H]- 1070.0835 331.7
[M+NH4]+ 1089.1246 359.2
[M+K]+ 1110.0540 373.9
[M+H-H2O]+ 1054.0881 353.9
[M+HCOO]- 1116.0890 339.6
[M+CH3COO]- 1130.1047 349.2
[M+Na-2H]- 1092.0655 328.9
[M]+ 1071.0903 358.6
[M]- 1071.0913 358.6
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.