CID 171120271

Glcabeta-cer(d16:0/14:0)

Structural Information

Molecular Formula
C36H69NO9
SMILES
CCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O
InChI
InChI=1S/C36H69NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(38)28(27-45-36-33(42)31(40)32(41)34(46-36)35(43)44)37-30(39)26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29,31-34,36,38,40-42H,3-27H2,1-2H3,(H,37,39)(H,43,44)/t28-,29+,31-,32-,33+,34-,36+/m0/s1
InChIKey
DSMJLKZISHZLCP-IRVKCHPESA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-(tetradecanoylamino)hexadecoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.49725 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.50453 264.9
[M+Na]+ 682.48647 267.4
[M-H]- 658.48997 259.4
[M+NH4]+ 677.53107 263.0
[M+K]+ 698.46041 267.3
[M+H-H2O]+ 642.49451 263.3
[M+HCOO]- 704.49545 265.6
[M+CH3COO]- 718.51110 270.6
[M+Na-2H]- 680.47192 245.4
[M]+ 659.49670 258.6
[M]- 659.49780 258.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.