CID 171118867

2-docosyl-3-hydroxy-28,29-epoxy-30-methyl-hexatetracontanoic acid

Structural Information

Molecular Formula
C69H136O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCC1C(O1)C(C)CCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C69H136O4/c1-4-6-8-10-12-14-16-18-20-21-22-27-30-33-37-41-45-49-53-57-61-65(69(71)72)66(70)62-58-54-50-46-42-38-34-31-28-25-23-24-26-29-32-35-39-43-47-51-55-59-63-67-68(73-67)64(3)60-56-52-48-44-40-36-19-17-15-13-11-9-7-5-2/h64-68,70H,4-63H2,1-3H3,(H,71,72)
InChIKey
RQGXOBSSHVDVRY-UHFFFAOYSA-N
Compound name
2-docosyl-3-hydroxy-27-(3-octadecan-2-yloxiran-2-yl)heptacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1029.0438 Da
Monoisotopic Mass

32.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.0511 354.2
[M+Na]+ 1052.0330 355.9
[M-H]- 1028.0365 329.7
[M+NH4]+ 1047.0776 355.7
[M+K]+ 1068.0070 370.0
[M+H-H2O]+ 1012.0411 353.6
[M+HCOO]- 1074.0420 346.6
[M+CH3COO]- 1088.0577 339.0
[M+Na-2H]- 1050.0185 328.1
[M]+ 1029.0433 361.5
[M]- 1029.0443 361.5
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.