CID 171120291

Glccer(t20:1(13z)/23:1(17e)(2oh[s],16ooh))

Structural Information

Molecular Formula
C49H93NO12
SMILES
CCCCCC/C=C\CCCCCCCC[C@H]([C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)[C@@H](CCCCCCCCCCCCCC(/C=C/CCCCC)OO)O)O)O
InChI
InChI=1S/C49H93NO12/c1-3-5-7-9-10-11-12-13-14-17-20-23-27-31-35-41(52)44(54)40(38-60-49-47(57)46(56)45(55)43(37-51)61-49)50-48(58)42(53)36-32-28-24-21-18-15-16-19-22-26-30-34-39(62-59)33-29-25-8-6-4-2/h11-12,29,33,39-47,49,51-57,59H,3-10,13-28,30-32,34-38H2,1-2H3,(H,50,58)/b12-11-,33-29+/t39?,40-,41+,42+,43+,44-,45+,46-,47+,49+/m0/s1
InChIKey
ZANJVRBQPBDGMN-ULHAHSJXSA-N
Compound name
(E,2R)-N-[(Z,2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-13-en-2-yl]-16-hydroperoxy-2-hydroxytricos-17-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

887.6698 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.67708 305.1
[M+Na]+ 910.65902 302.3
[M-H]- 886.66252 298.7
[M+NH4]+ 905.70362 301.8
[M+K]+ 926.63296 308.2
[M+H-H2O]+ 870.66706 300.2
[M+HCOO]- 932.66800 291.4
[M+CH3COO]- 946.68365 305.1
[M+Na-2H]- 908.64447 279.6
[M]+ 887.66925 298.6
[M]- 887.67035 298.6
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.