CID 6482052

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

Structural Information

Molecular Formula
C42H81NO23S4
SMILES
CCCCCCCCCCCCCCOC[C@H](CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)C(=O)O)OCCCCCCCCCCCCCC
InChI
InChI=1S/C42H81NO23S4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-59-31-35(60-29-27-25-23-21-19-17-15-13-11-9-7-5-2)32-61-42(41(45)46)30-36(64-68(50,51)52)38(43-34(3)44)40(63-42)39(66-70(56,57)58)37(65-69(53,54)55)33-62-67(47,48)49/h35-40H,4-33H2,1-3H3,(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/t35-,36+,37-,38-,39-,40-,42-/m1/s1
InChIKey
SXDUEJVIVUVIQO-KSCBATCWSA-N
Compound name
(2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-di(tetradecoxy)propoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1095.4082 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1096.4155 246.7
[M+Na]+ 1118.3974 251.8
[M-H]- 1094.4009 249.4
[M+NH4]+ 1113.4420 249.6
[M+K]+ 1134.3714 238.1
[M+H-H2O]+ 1078.4055 237.4
[M+HCOO]- 1140.4064 251.2
[M+CH3COO]- 1154.4221 311.9
[M+Na-2H]- 1116.3829 273.9
[M]+ 1095.4077 262.2
[M]- 1095.4087 262.2
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.