CID 6450535

Ccris 8000

Structural Information

Molecular Formula
C47H82O15
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H82O15/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-19-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h5,7,11,13,16-17,35-37,40-48,51-56H,3-4,6,8-10,12,14-15,18-34H2,1-2H3/b7-5-,13-11-,17-16-/t35-,36-,37-,40+,41+,42+,43+,44-,45-,46-,47+/m1/s1
InChIKey
BFANANPGNZIJMK-YQZUWNISSA-N
Compound name
[(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

886.56537 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.57265 299.4
[M+Na]+ 909.55459 297.9
[M-H]- 885.55809 295.9
[M+NH4]+ 904.59919 299.3
[M+K]+ 925.52853 299.8
[M+H-H2O]+ 869.56263 298.7
[M+HCOO]- 931.56357 309.0
[M+CH3COO]- 945.57922 304.3
[M+Na-2H]- 907.54004 312.1
[M]+ 886.56482 296.8
[M]- 886.56592 296.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.