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]+ 978.708776 307.0
[M+Na]+ 1000.690718 305.5
[M-H]- 976.694224 304.2
[M+NH4]+ 995.735323 306.4
[M+K]+ 1016.664658 300.0
[M+H-H2O]+ 960.698760 293.2
[M+HCOO]- 1022.699701 306.7
[M+CH3COO]- 1036.715351 322.6
[M+Na-2H]- 998.676166 336.8
[M]+ 977.70095142 315.2
[M]- 977.70204858 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.