CID 86579459

Orostachyscerebroside a

Structural Information

Molecular Formula
C50H91NO10
SMILES
CCCCCCCCCCCCC/C=C/CC/C=C\C[C@H]([C@H]([C@H](COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)[C@@H](CCC/C=C\C/C=C\CCCCCCCCCC)O)O)O
InChI
InChI=1S/C50H91NO10/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-42(53)45(55)41(40-60-50-48(58)47(57)46(56)44(39-52)61-50)51-49(59)43(54)38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h23,25-27,30,32-33,35,41-48,50,52-58H,3-22,24,28-29,31,34,36-40H2,1-2H3,(H,51,59)/b26-23-,27-25+,32-30-,35-33-/t41-,42+,43+,44+,45-,46+,47-,48+,50?/m0/s1
InChIKey
MFHOFLFNMOCXFQ-VCVDVLRLSA-N
Compound name
(2R,6Z,9Z)-N-[(2S,3S,4R,6Z,10E)-3,4-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,10-dien-2-yl]-2-hydroxyicosa-6,9-dienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

865.6643 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.67158 298.7
[M+Na]+ 888.65352 298.6
[M-H]- 864.65702 291.7
[M+NH4]+ 883.69812 295.3
[M+K]+ 904.62746 303.4
[M+H-H2O]+ 848.66156 294.3
[M+HCOO]- 910.66250 290.8
[M+CH3COO]- 924.67815 303.2
[M+Na-2H]- 886.63897 274.7
[M]+ 865.66375 291.4
[M]- 865.66485 291.4
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.