CID 163111311

N-[(e,2s,3r)-3-hydroxy-1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tricosanamide

Structural Information

Molecular Formula
C45H87NO8
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(=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/CCCCCCCCCCC)O
InChI
InChI=1S/C45H87NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-41(49)46-38(37-53-45-44(52)43(51)42(50)40(36-47)54-45)39(48)34-32-30-28-26-24-14-12-10-8-6-4-2/h32,34,38-40,42-45,47-48,50-52H,3-31,33,35-37H2,1-2H3,(H,46,49)/b34-32+/t38-,39+,40+,42+,43-,44+,45+/m0/s1
InChIKey
MSZQSWVREFSSOB-VNIHTYSBSA-N
Compound name
N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tricosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

769.6432 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.65048 292.7
[M+Na]+ 792.63242 293.8
[M-H]- 768.63592 282.0
[M+NH4]+ 787.67702 288.5
[M+K]+ 808.60636 296.9
[M+H-H2O]+ 752.64046 289.5
[M+HCOO]- 814.64140 292.4
[M+CH3COO]- 828.65705 291.2
[M+Na-2H]- 790.61787 269.3
[M]+ 769.64265 286.2
[M]- 769.64375 286.2
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.