CID 171120297

(e,2r)-n-[(2s,3s,4r)-12-[(1s,2r)-2-hexylcyclopropyl]-3,4-dihydroxy-1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecan-2-yl]-2-hydroxy-15-oxodocos-16-enamide

Structural Information

Molecular Formula
C49H91NO11
SMILES
CCCCCC[C@@H]1C[C@@H]1CCCCCCCC[C@H]([C@H]([C@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)[C@@H](CCCCCCCCCCCCC(=O)/C=C/CCCCC)O)O)O
InChI
InChI=1S/C49H91NO11/c1-3-5-7-17-24-30-39(52)31-25-19-13-11-9-10-12-14-21-27-33-42(54)48(59)50-40(36-60-49-47(58)46(57)45(56)43(35-51)61-49)44(55)41(53)32-26-20-16-15-18-23-29-38-34-37(38)28-22-8-6-4-2/h24,30,37-38,40-47,49,51,53-58H,3-23,25-29,31-36H2,1-2H3,(H,50,59)/b30-24+/t37-,38+,40+,41-,42-,43-,44+,45-,46+,47-,49-/m1/s1
InChIKey
HWHPVLDFZUBWMN-BCDBTCAESA-N
Compound name
(E,2R)-N-[(2S,3S,4R)-12-[(1S,2R)-2-hexylcyclopropyl]-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecan-2-yl]-2-hydroxy-15-oxodocos-16-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

869.65924 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.66652 297.0
[M+Na]+ 892.64846 297.3
[M-H]- 868.65196 290.2
[M+NH4]+ 887.69306 295.8
[M+K]+ 908.62240 301.8
[M+H-H2O]+ 852.65650 294.3
[M+HCOO]- 914.65744 288.9
[M+CH3COO]- 928.67309 303.6
[M+Na-2H]- 890.63391 275.1
[M]+ 869.65869 297.2
[M]- 869.65979 297.2
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.