CID 10440246

(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]icosanamide

Structural Information

Molecular Formula
C45H83NO9
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(\C)/C=C/CCCCCCC)O)O
InChI
InChI=1S/C45H83NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-24-28-33-39(49)44(53)46-37(35-54-45-43(52)42(51)41(50)40(34-47)55-45)38(48)32-29-25-27-31-36(3)30-26-23-21-11-9-7-5-2/h26,29-32,37-43,45,47-52H,4-25,27-28,33-35H2,1-3H3,(H,46,53)/b30-26+,32-29+,36-31+/t37-,38+,39+,40+,41+,42-,43+,45+/m0/s1
InChIKey
HXERECODZWDGTP-AWAJSSJXSA-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]icosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

781.6068 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.61408 285.5
[M+Na]+ 804.59602 287.2
[M-H]- 780.59952 279.5
[M+NH4]+ 799.64062 283.4
[M+K]+ 820.56996 290.5
[M+H-H2O]+ 764.60406 282.6
[M+HCOO]- 826.60500 280.5
[M+CH3COO]- 840.62065 291.1
[M+Na-2H]- 802.58147 263.8
[M]+ 781.60625 278.4
[M]- 781.60735 278.4
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.