CID 171119946

(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]tricosanamide

Structural Information

Molecular Formula
C48H91NO9
SMILES
CCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C(\C)/CCCCCCCCC)O)O
InChI
InChI=1S/C48H91NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-25-27-31-36-42(52)47(56)49-40(38-57-48-46(55)45(54)44(53)43(37-50)58-48)41(51)35-32-28-30-34-39(3)33-29-26-24-11-9-7-5-2/h32,34-35,40-46,48,50-55H,4-31,33,36-38H2,1-3H3,(H,49,56)/b35-32+,39-34+/t40-,41+,42+,43+,44+,45-,46+,48+/m0/s1
InChIKey
QRHLRNZLQWPTFA-QBWVOTCSSA-N
Compound name
(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]tricosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

825.6694 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.67668 297.4
[M+Na]+ 848.65862 298.0
[M-H]- 824.66212 289.4
[M+NH4]+ 843.70322 295.0
[M+K]+ 864.63256 303.0
[M+H-H2O]+ 808.66666 294.1
[M+HCOO]- 870.66760 290.3
[M+CH3COO]- 884.68325 299.7
[M+Na-2H]- 846.64407 274.0
[M]+ 825.66885 290.8
[M]- 825.66995 290.8
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.