CID 71728418

Chebi:75340

Structural Information

Molecular Formula
C56H107NO13
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C56H107NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h37,39,44-47,49-56,58-60,62-66H,3-36,38,40-43H2,1-2H3,(H,57,61)/b39-37+/t44-,45+,46+,47+,49-,50-,51+,52+,53+,54+,55+,56-/m0/s1
InChIKey
IQRQEGPSHLXODZ-RDBBDEDXSA-N
Compound name
N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]hexacosanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

7
Patents

1001.77423 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1002.7815 328.0
[M+Na]+ 1024.7634 324.4
[M-H]- 1000.7670 319.3
[M+NH4]+ 1019.8081 322.6
[M+K]+ 1040.7374 330.7
[M+H-H2O]+ 984.77149 324.1
[M+HCOO]- 1046.7724 328.0
[M+CH3COO]- 1060.7881 328.4
[M+Na-2H]- 1022.7489 343.7
[M]+ 1001.7737 322.9
[M]- 1001.7748 322.9
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

patents stripe