CID 90658137

16:0-18:3-dgdg

Structural Information

Molecular Formula
C49H86O15
SMILES
CCCCCCCCCCCCCCCC(=O)OC[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)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C49H86O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5,7,11,13,17-18,37-39,42-50,53-58H,3-4,6,8-10,12,14-16,19-36H2,1-2H3/b7-5-,13-11-,18-17-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49-/m1/s1
InChIKey
WVWINZZVFAFVMJ-HZDSJJKASA-N
Compound name
[(2S)-1-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

914.5967 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.603976 305.5
[M+Na]+ 937.585918 303.7
[M-H]- 913.589424 301.3
[M+NH4]+ 932.630523 305.5
[M+K]+ 953.559858 306.4
[M+H-H2O]+ 897.593960 304.6
[M+HCOO]- 959.594901 314.4
[M+CH3COO]- 973.610551 309.2
[M+Na-2H]- 935.571366 317.7
[M]+ 914.59615142 303.3
[M]- 914.59724858 303.3
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.