CID 163112571

[(2s)-2-hydroxy-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (3z,6z,9z,12z,15z)-octadeca-3,6,9,12,15-pentaenoate

Structural Information

Molecular Formula
C27H42O9
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O
InChI
InChI=1S/C27H42O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,12-13,15-16,21-22,24-29,31-33H,2,5,8,11,14,17-20H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-/t21-,22-,24+,25+,26-,27-/m1/s1
InChIKey
QEEXYSAHKXUIFD-OCIPMTKCSA-N
Compound name
[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.2829 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.29018 225.5
[M+Na]+ 533.27212 224.1
[M-H]- 509.27562 215.8
[M+NH4]+ 528.31672 217.1
[M+K]+ 549.24606 218.8
[M+H-H2O]+ 493.28016 217.7
[M+HCOO]- 555.28110 234.5
[M+CH3COO]- 569.29675 232.8
[M+Na-2H]- 531.25757 216.5
[M]+ 510.28235 214.4
[M]- 510.28345 214.4
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.