CID 6482070

(2r,4s,5r,6r)-5-acetamido-2-[(2r)-2,3-di(tetradecoxy)propoxy]-4-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

Structural Information

Molecular Formula
C42H81NO11
SMILES
CCCCCCCCCCCCCCOC[C@H](CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)OCCCCCCCCCCCCCC
InChI
InChI=1S/C42H81NO11/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-51-32-35(52-29-27-25-23-21-19-17-15-13-11-9-7-5-2)33-53-42(41(49)50)30-36(46)38(43-34(3)45)40(54-42)39(48)37(47)31-44/h35-40,44,46-48H,4-33H2,1-3H3,(H,43,45)(H,49,50)/t35-,36+,37-,38-,39-,40-,42-/m1/s1
InChIKey
DSKSQHKXCCKUIB-KSCBATCWSA-N
Compound name
(2R,4S,5R,6R)-5-acetamido-2-[(2R)-2,3-di(tetradecoxy)propoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

775.58093 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.58821 287.4
[M+Na]+ 798.57015 288.5
[M-H]- 774.57365 282.4
[M+NH4]+ 793.61475 288.7
[M+K]+ 814.54409 291.1
[M+H-H2O]+ 758.57819 286.1
[M+HCOO]- 820.57913 282.2
[M+CH3COO]- 834.59478 289.1
[M+Na-2H]- 796.55560 265.8
[M]+ 775.58038 283.0
[M]- 775.58148 283.0
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.