CID 42630569

Abx196

Structural Information

Molecular Formula
C50H98N2O9
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CNC(=O)C)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C50H98N2O9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(55)52-42(40-60-50-49(59)48(58)47(57)44(61-50)39-51-41(3)53)46(56)43(54)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h42-44,46-50,54,56-59H,4-40H2,1-3H3,(H,51,53)(H,52,55)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1
InChIKey
VITDDUXZOHEQMU-BYSUZVQFSA-N
Compound name
N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]tetracosanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

84
Patents

870.72723 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.73451 313.8
[M+Na]+ 893.71645 316.3
[M+NH4]+ 888.76105 313.3
[M+K]+ 909.69039 317.3
[M-H]- 869.71995 306.0
[M+Na-2H]- 891.70190 310.3
[M]+ 870.72668 312.2
[M]- 870.72778 312.2
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

patents stripe