CID 10930878

Catacerebroside a

Structural Information

Molecular Formula
C49H91NO9
SMILES
CCCCCCCCC/C(=C/CC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)[C@@H](CCCCCCCCCCCCCC/C=C\CCCCCC)O)O)/C
InChI
InChI=1S/C49H91NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-32-37-43(53)48(57)50-41(39-58-49-47(56)46(55)45(54)44(38-51)59-49)42(52)36-33-29-31-35-40(3)34-30-27-25-11-9-7-5-2/h13-14,33,35-36,41-47,49,51-56H,4-12,15-32,34,37-39H2,1-3H3,(H,50,57)/b14-13-,36-33+,40-35+/t41-,42+,43+,44+,45+,46-,47+,49+/m0/s1
InChIKey
VEPQVIJEMBDTHV-ZOJKKKNDSA-N
Compound name
(Z,2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]tetracos-17-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

837.6694 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.67668 297.5
[M+Na]+ 860.65862 298.6
[M-H]- 836.66212 290.0
[M+NH4]+ 855.70322 295.4
[M+K]+ 876.63256 303.5
[M+H-H2O]+ 820.66666 294.2
[M+HCOO]- 882.66760 290.9
[M+CH3COO]- 896.68325 301.4
[M+Na-2H]- 858.64407 274.3
[M]+ 837.66885 290.9
[M]- 837.66995 290.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.