CID 139591622

Allantoside

Structural Information

Molecular Formula
C43H81NO9
SMILES
CCCCCCCCCCCCC[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)/CCCCCCCCCCCC)O)O
InChI
InChI=1S/C43H81NO9/c1-4-6-8-10-12-14-16-18-20-22-26-31-37(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)28-24-21-19-17-15-13-11-9-7-5-2/h27,29-30,35-41,43,45-50H,4-26,28,31-33H2,1-3H3,(H,44,51)/b30-27+,34-29+/t35-,36+,37+,38+,39+,40-,41+,43+/m0/s1
InChIKey
IBCPPKSJOHVFEF-NSWGQNMASA-N
Compound name
(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8-dien-2-yl]pentadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

755.5911 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.59838 282.2
[M+Na]+ 778.58032 283.6
[M-H]- 754.58382 276.0
[M+NH4]+ 773.62492 279.8
[M+K]+ 794.55426 286.5
[M+H-H2O]+ 738.58836 279.3
[M+HCOO]- 800.58930 277.0
[M+CH3COO]- 814.60495 286.8
[M+Na-2H]- 776.56577 260.6
[M]+ 755.59055 275.0
[M]- 755.59165 275.0
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.