CID 138454234

13,16-dimethyl octacosanedioic acid

Structural Information

Molecular Formula
C64H128O6
SMILES
CC1CCCCCCCCCCCCOC[C@@H](OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC[C@@H](OCCCCCCCCCCCCC(CC1)C)CO)CO
InChI
InChI=1S/C64H128O6/c1-61-49-43-37-31-25-19-23-28-34-40-46-54-68-60-63(57-65)69-55-47-41-35-29-22-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-27-33-39-45-53-67-59-64(58-66)70-56-48-42-36-30-24-20-26-32-38-44-50-62(2)52-51-61/h61-66H,3-60H2,1-2H3/t61?,62?,63-,64-/m0/s1
InChIKey
MXAGKCUTIVBSSL-CAMGLRMNSA-N
Compound name
[(2S,34S)-34-(hydroxymethyl)-49,52-dimethyl-1,4,33,36-tetraoxacyclotetrahexacont-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

992.97107 Da
Monoisotopic Mass

25.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.97835 260.4
[M+Na]+ 1015.9603 235.2
[M-H]- 991.96379 259.3
[M+NH4]+ 1011.0049 234.6
[M+K]+ 1031.9342 239.0
[M+H-H2O]+ 975.96833 259.3
[M+HCOO]- 1037.9693 236.4
[M+CH3COO]- 1051.9849 246.6
[M+Na-2H]- 1013.9457 237.2
[M]+ 992.97052 219.8
[M]- 992.97162 219.8
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.