CID 124079384

Chebi:132457

Structural Information

Molecular Formula
C45H85NO8
SMILES
CCCCCCCCCCCCCCCCCCCCC(=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/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C45H85NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-41(49)46-38(37-53-45-44(52)43(51)42(50)40(36-47)54-45)39(48)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h8,10,32,34,38-40,42-45,47-48,50-52H,3-7,9,11-31,33,35-37H2,1-2H3,(H,46,49)/b10-8-,34-32+/t38-,39+,40+,42-,43-,44+,45+/m0/s1
InChIKey
HPXKQDNHZNVSHF-MPGUYWTOSA-N
Compound name
N-[(2S,3R,4E,14Z)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,14-dien-2-yl]henicosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

767.6275 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.63478 289.9
[M+Na]+ 790.61672 291.6
[M-H]- 766.62022 280.0
[M+NH4]+ 785.66132 285.9
[M+K]+ 806.59066 294.2
[M+H-H2O]+ 750.62476 286.8
[M+HCOO]- 812.62570 290.5
[M+CH3COO]- 826.64135 290.2
[M+Na-2H]- 788.60217 267.1
[M]+ 767.62695 283.2
[M]- 767.62805 283.2
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