CID 171118910

2-eicosyl-3-hydroxy-36,37-epoxy-38-methyl-tetrapentacontanoic acid

Structural Information

Molecular Formula
C75H148O4
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1C(O1)C(C)CCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C75H148O4/c1-4-6-8-10-12-14-16-18-20-21-36-39-43-47-51-55-59-63-67-71(75(77)78)72(76)68-64-60-56-52-48-44-40-37-34-32-30-28-26-24-22-23-25-27-29-31-33-35-38-41-45-49-53-57-61-65-69-73-74(79-73)70(3)66-62-58-54-50-46-42-19-17-15-13-11-9-7-5-2/h70-74,76H,4-69H2,1-3H3,(H,77,78)
InChIKey
DVRKPXZMROPYNH-UHFFFAOYSA-N
Compound name
3-hydroxy-2-icosyl-35-(3-octadecan-2-yloxiran-2-yl)pentatriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1113.1378 Da
Monoisotopic Mass

35.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1114.1451 370.0
[M+Na]+ 1136.1270 370.8
[M-H]- 1112.1305 343.6
[M+NH4]+ 1131.1716 371.6
[M+K]+ 1152.1010 387.2
[M+H-H2O]+ 1096.1351 369.0
[M+HCOO]- 1158.1360 360.6
[M+CH3COO]- 1172.1517 351.5
[M+Na-2H]- 1134.1125 342.1
[M]+ 1113.1373 378.3
[M]- 1113.1383 378.3
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.