CID 171120294

Glccer(t21:1(13cy3)/22:1(14e)(2oh[s],16ooh))

Structural Information

Molecular Formula
C49H93NO12
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](CCCCCCCCCCC/C=C/C(CCCCCC)OO)O)O)O
InChI
InChI=1S/C49H93NO12/c1-3-5-7-22-28-37-34-38(37)29-23-18-16-17-20-26-32-41(52)44(54)40(36-60-49-47(57)46(56)45(55)43(35-51)61-49)50-48(58)42(53)33-27-21-15-13-11-9-10-12-14-19-25-31-39(62-59)30-24-8-6-4-2/h25,31,37-47,49,51-57,59H,3-24,26-30,32-36H2,1-2H3,(H,50,58)/b31-25+/t37-,38+,39?,40+,41-,42-,43-,44+,45-,46+,47-,49-/m1/s1
InChIKey
GJZXZCYBMRTQBC-CTFLQBOTSA-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]-16-hydroperoxy-2-hydroxydocos-14-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

887.6698 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.67708 301.4
[M+Na]+ 910.65902 299.6
[M-H]- 886.66252 293.9
[M+NH4]+ 905.70362 298.3
[M+K]+ 926.63296 304.5
[M+H-H2O]+ 870.66706 297.5
[M+HCOO]- 932.66800 290.7
[M+CH3COO]- 946.68365 304.1
[M+Na-2H]- 908.64447 277.9
[M]+ 887.66925 301.2
[M]- 887.67035 301.2
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.