CID 21524386

R. ruber mycolic acid

Structural Information

Molecular Formula
C46H92O3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)O)O
InChI
InChI=1S/C46H92O3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45(47)44(46(48)49)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h44-45,47H,3-43H2,1-2H3,(H,48,49)
InChIKey
DKXQWQBYCTXRSN-UHFFFAOYSA-N
Compound name
3-hydroxy-2-tetradecyldotriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

692.70465 Da
Monoisotopic Mass

21.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.71193 285.9
[M+Na]+ 715.69387 288.0
[M-H]- 691.69737 265.3
[M+NH4]+ 710.73847 283.4
[M+K]+ 731.66781 294.5
[M+H-H2O]+ 675.70191 283.3
[M+HCOO]- 737.70285 281.1
[M+CH3COO]- 751.71850 284.4
[M+Na-2H]- 713.67932 264.8
[M]+ 692.70410 283.9
[M]- 692.70520 283.9
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

patents stripe