CID 171118881

2-docosyl-3-hydroxy-38-carboxy-tetratriacontanoic acid

Structural Information

Molecular Formula
C61H120O5
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)O)C(=O)O
InChI
InChI=1S/C61H120O5/c1-2-3-4-5-6-7-8-9-10-11-12-28-31-34-37-40-43-46-49-52-55-58(61(65)66)59(62)56-53-50-47-44-41-38-35-32-29-26-24-22-20-18-16-14-13-15-17-19-21-23-25-27-30-33-36-39-42-45-48-51-54-57-60(63)64/h58-59,62H,2-57H2,1H3,(H,63,64)(H,65,66)
InChIKey
HATQJKZKPGRYTB-UHFFFAOYSA-N
Compound name
2-docosyl-3-hydroxynonatriacontanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

932.9136 Da
Monoisotopic Mass

28.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.92088 329.9
[M+Na]+ 955.90282 328.7
[M-H]- 931.90632 306.9
[M+NH4]+ 950.94742 328.6
[M+K]+ 971.87676 341.3
[M+H-H2O]+ 915.91086 325.8
[M+HCOO]- 977.91180 316.5
[M+CH3COO]- 991.92745 322.7
[M+Na-2H]- 953.88827 303.2
[M]+ 932.91305 328.6
[M]- 932.91415 328.6
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.