CID 171118905

2-eicosyl-3-hydroxy-32,33-epoxy-34-methyl-pentacontanoic acid

Structural Information

Molecular Formula
C71H140O4
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC1C(O1)C(C)CCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C71H140O4/c1-4-6-8-10-12-14-16-18-20-21-32-35-39-43-47-51-55-59-63-67(71(73)74)68(72)64-60-56-52-48-44-40-36-33-30-28-26-24-22-23-25-27-29-31-34-37-41-45-49-53-57-61-65-69-70(75-69)66(3)62-58-54-50-46-42-38-19-17-15-13-11-9-7-5-2/h66-70,72H,4-65H2,1-3H3,(H,73,74)
InChIKey
YJVNTJRYLRCTSX-UHFFFAOYSA-N
Compound name
3-hydroxy-2-icosyl-31-(3-octadecan-2-yloxiran-2-yl)hentriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1057.0752 Da
Monoisotopic Mass

33.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1058.0825 359.6
[M+Na]+ 1080.0644 360.9
[M-H]- 1056.0679 334.4
[M+NH4]+ 1075.1090 361.1
[M+K]+ 1096.0384 375.8
[M+H-H2O]+ 1040.0725 358.8
[M+HCOO]- 1102.0734 351.3
[M+CH3COO]- 1116.0891 343.2
[M+Na-2H]- 1078.0499 332.9
[M]+ 1057.0747 367.2
[M]- 1057.0757 367.2
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.