CID 70691586

(2s,3r,4e,8e)-1-(beta-d-glucopyranosyl)-3-hydroxy-2-[(r)-2'-hydroxyheptadecanoyl]amino-9-methyl-4,8-octadecadiene

Structural Information

Molecular Formula
C42H79NO9
SMILES
CCCCCCCCCCCCCCC[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)/CCCCCCCCC)O)O
InChI
InChI=1S/C42H79NO9/c1-4-6-8-10-12-13-14-15-16-17-19-21-25-30-36(46)41(50)43-34(32-51-42-40(49)39(48)38(47)37(31-44)52-42)35(45)29-26-22-24-28-33(3)27-23-20-18-11-9-7-5-2/h26,28-29,34-40,42,44-49H,4-25,27,30-32H2,1-3H3,(H,43,50)/b29-26+,33-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1
InChIKey
JSPNNZKWADNWHI-PNANGNLXSA-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]oxyoctadeca-4,8-dien-2-yl]heptadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10324
Patents

741.5755 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.58278 279.1
[M+Na]+ 764.56472 280.6
[M-H]- 740.56822 273.3
[M+NH4]+ 759.60932 276.7
[M+K]+ 780.53866 283.1
[M+H-H2O]+ 724.57276 276.3
[M+HCOO]- 786.57370 274.2
[M+CH3COO]- 800.58935 284.1
[M+Na-2H]- 762.55017 257.8
[M]+ 741.57495 271.8
[M]- 741.57605 271.8
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