CID 11343639

(2r)-n-[(2s,3s,4r)-3,4-dihydroxy-1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxydocosanamide

Structural Information

Molecular Formula
C52H101NO15
SMILES
CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C52H101NO15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-40(56)50(64)53-38(43(57)39(55)33-31-29-27-25-23-16-14-12-10-8-6-4-2)36-65-51-49(63)47(61)45(59)42(68-51)37-66-52-48(62)46(60)44(58)41(35-54)67-52/h38-49,51-52,54-63H,3-37H2,1-2H3,(H,53,64)/t38-,39+,40+,41+,42+,43-,44-,45+,46-,47-,48+,49+,51+,52-/m0/s1
InChIKey
JLPVIUABXGXISD-YOCYFNHSSA-N
Compound name
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxydocosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

979.7171 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 980.72438 308.3
[M+Na]+ 1002.7063 307.1
[M-H]- 978.70982 304.6
[M+NH4]+ 997.75092 307.6
[M+K]+ 1018.6803 301.9
[M+H-H2O]+ 962.71436 295.0
[M+HCOO]- 1024.7153 307.9
[M+CH3COO]- 1038.7310 322.3
[M+Na-2H]- 1000.6918 337.4
[M]+ 979.71655 314.6
[M]- 979.71765 314.6
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.