CID 171120287

Glccer(t20:1(13z)/23:1(15e)(2oh[s],17oh))

Structural Information

Molecular Formula
C49H93NO11
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](CCCCCCCCCCCC/C=C/C(CCCCCC)O)O)O)O
InChI
InChI=1S/C49H93NO11/c1-3-5-7-9-10-11-12-13-14-18-21-24-27-31-35-41(53)44(55)40(38-60-49-47(58)46(57)45(56)43(37-51)61-49)50-48(59)42(54)36-32-28-25-22-19-16-15-17-20-23-26-30-34-39(52)33-29-8-6-4-2/h11-12,30,34,39-47,49,51-58H,3-10,13-29,31-33,35-38H2,1-2H3,(H,50,59)/b12-11-,34-30+/t39?,40-,41+,42-,43+,44-,45+,46-,47+,49+/m0/s1
InChIKey
VYVOVMBGGMCYOY-FSVXVKCJSA-N
Compound name
(E,2S)-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]-2,17-dihydroxytricos-15-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

871.67487 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.68215 301.5
[M+Na]+ 894.66409 299.2
[M-H]- 870.66759 294.6
[M+NH4]+ 889.70869 297.4
[M+K]+ 910.63803 305.2
[M+H-H2O]+ 854.67213 296.5
[M+HCOO]- 916.67307 287.9
[M+CH3COO]- 930.68872 303.3
[M+Na-2H]- 892.64954 276.4
[M]+ 871.67432 294.2
[M]- 871.67542 294.2
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.