CID 171118956

2-tetracosyl-3-hydroxy-46-methoxy-heptatetracontanoic acid

Structural Information

Molecular Formula
C72H144O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)OC)O)C(=O)O
InChI
InChI=1S/C72H144O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-37-40-43-46-49-52-55-58-61-64-67-70(72(74)75)71(73)68-65-62-59-56-53-50-47-44-41-38-35-33-31-29-27-25-23-21-19-17-16-18-20-22-24-26-28-30-32-34-36-39-42-45-48-51-54-57-60-63-66-69(2)76-3/h69-71,73H,4-68H2,1-3H3,(H,74,75)
InChIKey
QBJXERZZFOYAJV-UHFFFAOYSA-N
Compound name
3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1073.1064 Da
Monoisotopic Mass

34.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1074.1137 361.7
[M+Na]+ 1096.0956 359.9
[M-H]- 1072.0991 334.1
[M+NH4]+ 1091.1402 362.0
[M+K]+ 1112.0696 377.3
[M+H-H2O]+ 1056.1037 357.9
[M+HCOO]- 1118.1046 345.9
[M+CH3COO]- 1132.1203 349.1
[M+Na-2H]- 1094.0811 332.2
[M]+ 1073.1059 363.0
[M]- 1073.1069 363.0
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.