CID 90658365

18:1-16:0-dgdg

Structural Information

Molecular Formula
C49H90O15
SMILES
CCCCCCCCCCCCCCCC(=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\CCCCCCCC
InChI
InChI=1S/C49H90O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)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/h17-18,37-39,42-50,53-58H,3-16,19-36H2,1-2H3/b18-17-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49-/m1/s1
InChIKey
URPVRQMPLAUDPR-KTIOJHCCSA-N
Compound name
[(2S)-2-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]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

918.628 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.63528 310.8
[M+Na]+ 941.61722 307.8
[M-H]- 917.62072 304.9
[M+NH4]+ 936.66182 310.1
[M+K]+ 957.59116 311.4
[M+H-H2O]+ 901.62526 309.8
[M+HCOO]- 963.62620 317.8
[M+CH3COO]- 977.64185 310.5
[M+Na-2H]- 939.60267 321.0
[M]+ 918.62745 309.0
[M]- 918.62855 309.0
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.