CID 171120295

Glccer(t21:1(13cy3)/22:1(16e)(2oh[s],15oh))

Structural Information

Molecular Formula
C49H93NO11
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(/C=C/CCCCC)O)O)O)O
InChI
InChI=1S/C49H93NO11/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/h24,30,37-47,49,51-58H,3-23,25-29,31-36H2,1-2H3,(H,50,59)/b30-24+/t37-,38+,39?,40+,41-,42-,43-,44+,45-,46+,47-,49-/m1/s1
InChIKey
XGVOUAUCYOSSJY-YOFMZMMFSA-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]-2,15-dihydroxydocos-16-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

871.67487 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.68215 298.0
[M+Na]+ 894.66409 296.8
[M-H]- 870.66759 290.1
[M+NH4]+ 889.70869 294.3
[M+K]+ 910.63803 301.8
[M+H-H2O]+ 854.67213 294.1
[M+HCOO]- 916.67307 287.6
[M+CH3COO]- 930.68872 302.4
[M+Na-2H]- 892.64954 275.0
[M]+ 871.67432 297.1
[M]- 871.67542 297.1
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.