CID 171120289

Glccer(t20:1(13z)/23:1(17e)(2oh[s],16o))

Structural Information

Molecular Formula
C49H91NO11
SMILES
CCCCCC/C=C\CCCCCCCC[C@H]([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(=O)/C=C/CCCCC)O)O)O
InChI
InChI=1S/C49H91NO11/c1-3-5-7-9-10-11-12-13-14-17-20-23-27-31-35-41(53)44(55)40(38-60-49-47(58)46(57)45(56)43(37-51)61-49)50-48(59)42(54)36-32-28-24-21-18-15-16-19-22-26-30-34-39(52)33-29-25-8-6-4-2/h11-12,29,33,40-47,49,51,53-58H,3-10,13-28,30-32,34-38H2,1-2H3,(H,50,59)/b12-11-,33-29+/t40-,41+,42+,43+,44-,45+,46-,47+,49+/m0/s1
InChIKey
HBTJVCWRZLPKSI-DNAPCIDVSA-N
Compound name
(E,2R)-N-[(Z,2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-13-en-2-yl]-2-hydroxy-16-oxotricos-17-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

869.65924 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.66652 300.3
[M+Na]+ 892.64846 299.6
[M-H]- 868.65196 294.6
[M+NH4]+ 887.69306 298.8
[M+K]+ 908.62240 305.1
[M+H-H2O]+ 852.65650 296.5
[M+HCOO]- 914.65744 289.2
[M+CH3COO]- 928.67309 304.6
[M+Na-2H]- 890.63391 276.4
[M]+ 869.65869 294.2
[M]- 869.65979 294.2
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.