CID 14351342

Dtxsid701343672

Structural Information

Molecular Formula
C53H98N2O16
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C53H98N2O16/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(62)55-39(40(59)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-68-51-48(65)50(47(64)43(36-57)69-51)71-53(52(66)67)34-41(60)45(54-38(3)58)49(70-53)46(63)42(61)35-56/h30,32,39-43,45-51,56-57,59-61,63-65H,4-29,31,33-37H2,1-3H3,(H,54,58)(H,55,62)(H,66,67)/b32-30+/t39-,40+,41-,42+,43+,45+,46+,47-,48+,49+,50-,51+,53-/m0/s1
InChIKey
ZZZGALYQBDIVPQ-TUMZNNEGSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1018.69165 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1019.6989 308.4
[M+Na]+ 1041.6809 305.8
[M-H]- 1017.6844 306.9
[M+NH4]+ 1036.7255 307.8
[M+K]+ 1057.6548 299.9
[M+H-H2O]+ 1001.6889 293.8
[M+HCOO]- 1063.6899 308.1
[M+CH3COO]- 1077.7055 331.6
[M+Na-2H]- 1039.6663 340.5
[M]+ 1018.6911 317.9
[M]- 1018.6922 317.9
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.