CID 171119216

Alpha-glcadag(18:0(10me)/16:0)

Structural Information

Molecular Formula
C44H82O11
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)COC(=O)CCCCCCCC[C@@H](C)CCCCCCCC
InChI
InChI=1S/C44H82O11/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-38(46)54-36(34-53-44-41(49)39(47)40(48)42(55-44)43(50)51)33-52-37(45)31-27-23-20-19-22-26-30-35(3)29-25-21-11-9-7-5-2/h35-36,39-42,44,47-49H,4-34H2,1-3H3,(H,50,51)/t35-,36+,39-,40-,41+,42-,44-/m0/s1
InChIKey
NLPJYNZQKGQLQQ-WKRXNOEGSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.5857 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.59298 290.4
[M+Na]+ 809.57492 291.7
[M-H]- 785.57842 283.8
[M+NH4]+ 804.61952 295.1
[M+K]+ 825.54886 295.6
[M+H-H2O]+ 769.58296 291.2
[M+HCOO]- 831.58390 290.1
[M+CH3COO]- 845.59955 291.5
[M+Na-2H]- 807.56037 269.3
[M]+ 786.58515 289.5
[M]- 786.58625 289.5
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.