CID 171120230

(2r)-n-[(2s,3s,4r)-3,4-dihydroxy-16-methyl-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]oxyheptadecan-2-yl]-2-hydroxyhenicosanamide

Structural Information

Molecular Formula
C51H99NO15
SMILES
CCCCCCCCCCCCCCCCCCC[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](CCCCCCCCCCCC(C)C)O)O)O
InChI
InChI=1S/C51H99NO15/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-26-29-32-39(55)49(63)52-37(42(56)38(54)31-28-25-22-20-17-18-21-24-27-30-36(2)3)34-64-50-48(62)46(60)44(58)41(67-50)35-65-51-47(61)45(59)43(57)40(33-53)66-51/h36-48,50-51,53-62H,4-35H2,1-3H3,(H,52,63)/t37-,38+,39+,40+,41+,42-,43-,44+,45-,46-,47+,48+,50+,51-/m0/s1
InChIKey
LCLSGTJBOVDJDH-DKNKIMLOSA-N
Compound name
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-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]oxyheptadecan-2-yl]-2-hydroxyhenicosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

965.7015 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 966.70878 305.9
[M+Na]+ 988.69072 304.5
[M-H]- 964.69422 303.0
[M+NH4]+ 983.73532 305.4
[M+K]+ 1004.6647 299.1
[M+H-H2O]+ 948.69876 292.3
[M+HCOO]- 1010.6997 305.7
[M+CH3COO]- 1024.7154 320.8
[M+Na-2H]- 986.67617 335.7
[M]+ 965.70095 314.1
[M]- 965.70205 314.1
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.