CID 10652772

Dea58yb36w

Structural Information

Molecular Formula
C44H83NO9
SMILES
CCCCCCCCCCCCCCCCCC[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\CCCCCCCCC)O)O
InChI
InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(48)43(52)45-36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)37(47)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,30,32,36-42,44,46-51H,3-21,23,25-29,31,33-35H2,1-2H3,(H,45,52)/b24-22-,32-30+/t36-,37+,38+,39+,40+,41-,42+,44+/m0/s1
InChIKey
DCBUKXJYPRDHOR-KHIUKKABSA-N
Compound name
(2R)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]icosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

769.6068 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.61408 286.6
[M+Na]+ 792.59602 287.3
[M-H]- 768.59952 278.6
[M+NH4]+ 787.64062 282.6
[M+K]+ 808.56996 290.1
[M+H-H2O]+ 752.60406 283.0
[M+HCOO]- 814.60500 283.3
[M+CH3COO]- 828.62065 288.5
[M+Na-2H]- 790.58147 263.8
[M]+ 769.60625 279.2
[M]- 769.60735 279.2
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

No patent data available for this compound.