CID 10395307

(2r)-2-hydroxy-n-[(2s,3r,4e,8e,10e)-3-hydroxy-9-methyl-1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,10-trien-2-yl]octadecanamide

Structural Information

Molecular Formula
C43H79NO9
SMILES
CCCCCCCCCCCCCCCC[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)/C=C/CCCCCCC)O)O
InChI
InChI=1S/C43H79NO9/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-19-11-9-7-5-2/h24,27-30,35-41,43,45-50H,4-23,25-26,31-33H2,1-3H3,(H,44,51)/b28-24+,30-27+,34-29+/t35-,36+,37+,38+,39+,40-,41+,43+/m0/s1
InChIKey
ZVUJGVPZCOYKGX-XYSYECETSA-N
Compound name
(2R)-2-hydroxy-N-[(2S,3R,4E,8E,10E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,10-trien-2-yl]octadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

753.5755 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.58278 279.4
[M+Na]+ 776.56472 281.4
[M-H]- 752.56822 274.1
[M+NH4]+ 771.60932 277.3
[M+K]+ 792.53866 283.9
[M+H-H2O]+ 736.57276 276.6
[M+HCOO]- 798.57370 275.1
[M+CH3COO]- 812.58935 285.8
[M+Na-2H]- 774.55017 258.4
[M]+ 753.57495 272.1
[M]- 753.57605 272.1
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

No patent data available for this compound.