CID 6475757

(9z,12z,15z)-octadeca-9,12,15-trienoic acid, (s)-2-hexadecanoyloxy-3-[(2r,3r,4s,5r,6r)-6-((2s,3r,4s,5s,6r)-4-hexadecanoyloxy-3,5-dihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxymethyl)-3,4,5-trihydroxy-tetrahydro-pyran-2-yloxy]-propyl ester

Structural Information

Molecular Formula
C65H116O16
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H]([C@H](O[C@@H]([C@@H]1O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCC)O)O)O)CO)O
InChI
InChI=1S/C65H116O16/c1-4-7-10-13-16-19-22-25-26-29-30-33-36-39-42-45-55(67)75-49-52(78-56(68)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2)50-76-64-61(73)60(72)58(70)54(80-64)51-77-65-62(74)63(59(71)53(48-66)79-65)81-57(69)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3/h7,10,16,19,25-26,52-54,58-66,70-74H,4-6,8-9,11-15,17-18,20-24,27-51H2,1-3H3/b10-7-,19-16-,26-25-/t52-,53-,54-,58+,59+,60+,61-,62-,63+,64-,65+/m1/s1
InChIKey
LUJVGUPZCJTKPB-WLRFDPKASA-N
Compound name
[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-6-[[(2S,3R,4S,5S,6R)-4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1152.8263 Da
Monoisotopic Mass

17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1153.8336 355.5
[M+Na]+ 1175.8155 352.8
[M-H]- 1151.8190 348.9
[M+NH4]+ 1170.8601 360.4
[M+K]+ 1191.7895 361.7
[M+H-H2O]+ 1135.8236 355.3
[M+HCOO]- 1197.8245 358.1
[M+CH3COO]- 1211.8402 349.3
[M+Na-2H]- 1173.8010 326.6
[M]+ 1152.8258 359.6
[M]- 1152.8268 359.6
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.