CID 10147101

Cerebroside d

Structural Information

Molecular Formula
C43H81NO9
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)/CCCCCCCCC)O)O
InChI
InChI=1S/C43H81NO9/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/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
RIZIAUKTHDLMQX-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]oxyoctadeca-4,8-dien-2-yl]octadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

51
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

patents stripe