CID 163129831

(2r)-n-[(2s,3s,4r)-3,4-dihydroxy-14-methyl-1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxyhenicosanamide

Structural Information

Molecular Formula
C43H85NO10
SMILES
CCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCC(C)C)O)O)O
InChI
InChI=1S/C43H85NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-36(47)42(52)44-34(32-53-43-41(51)40(50)39(49)37(31-45)54-43)38(48)35(46)29-26-23-21-18-19-22-25-28-33(2)3/h33-41,43,45-51H,4-32H2,1-3H3,(H,44,52)/t34-,35+,36+,37+,38-,39+,40-,41+,43+/m0/s1
InChIKey
FSJWWKOVLUMNBP-HRMNCQJJSA-N
Compound name
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxyhenicosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

775.6174 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.62468 288.2
[M+Na]+ 798.60662 287.2
[M-H]- 774.61012 281.7
[M+NH4]+ 793.65122 285.1
[M+K]+ 814.58056 291.7
[M+H-H2O]+ 758.61466 284.6
[M+HCOO]- 820.61560 276.9
[M+CH3COO]- 834.63125 289.6
[M+Na-2H]- 796.59207 265.0
[M]+ 775.61685 280.9
[M]- 775.61795 280.9
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.