CID 171120239

(2r)-n-[(e,2s,3s,4r)-3,4-dihydroxy-15-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]oxyheptadec-5-en-2-yl]-2-hydroxydocosanamide

Structural Information

Molecular Formula
C52H99NO15
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](/C=C/CCCCCCCCC(C)CC)O)O)O
InChI
InChI=1S/C52H99NO15/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-40(56)50(64)53-38(43(57)39(55)32-29-26-23-21-20-22-25-28-31-37(3)5-2)35-65-51-49(63)47(61)45(59)42(68-51)36-66-52-48(62)46(60)44(58)41(34-54)67-52/h29,32,37-49,51-52,54-63H,4-28,30-31,33-36H2,1-3H3,(H,53,64)/b32-29+/t37?,38-,39+,40+,41+,42+,43-,44-,45+,46-,47-,48+,49+,51+,52-/m0/s1
InChIKey
BFYUJBYKWMHJTB-FHKPDPBMSA-N
Compound name
(2R)-N-[(E,2S,3S,4R)-3,4-dihydroxy-15-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]oxyheptadec-5-en-2-yl]-2-hydroxydocosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

977.7015 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.70878 307.0
[M+Na]+ 1000.6907 305.5
[M-H]- 976.69422 304.2
[M+NH4]+ 995.73532 306.4
[M+K]+ 1016.6647 300.0
[M+H-H2O]+ 960.69876 293.2
[M+HCOO]- 1022.6997 306.7
[M+CH3COO]- 1036.7154 322.6
[M+Na-2H]- 998.67617 336.8
[M]+ 977.70095 315.2
[M]- 977.70205 315.2
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.