CID 6475754

[(2s,3s,4s,5r,6s)-4,5-di(hexadecanoyloxy)-6-[(2s)-2-hexadecanoyloxy-3-[(9z,12z,15z)-octadeca-9,12,15-trienoyl]oxy-propoxy]-3-hydroxy-tetrahydropyran-2-yl]methanesulfonic acid

Structural Information

Molecular Formula
C75H136O14S
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCC)CS(=O)(=O)O)O
InChI
InChI=1S/C75H136O14S/c1-5-9-13-17-21-25-29-33-34-38-39-43-47-51-55-59-68(76)84-63-66(86-69(77)60-56-52-48-44-40-35-30-26-22-18-14-10-6-2)64-85-75-74(89-71(79)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)73(72(80)67(87-75)65-90(81,82)83)88-70(78)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3/h9,13,21,25,33-34,66-67,72-75,80H,5-8,10-12,14-20,22-24,26-32,35-65H2,1-4H3,(H,81,82,83)/b13-9-,25-21-,34-33-/t66-,67-,72-,73+,74-,75+/m1/s1
InChIKey
IGIPAMVOOWTWBP-MTTDTKCGSA-N
Compound name
[(2S,3S,4S,5R,6S)-4,5-di(hexadecanoyloxy)-6-[(2S)-2-hexadecanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1292.9651 Da
Monoisotopic Mass

26.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1293.9724 395.1
[M+Na]+ 1315.9543 393.3
[M-H]- 1291.9578 384.1
[M+NH4]+ 1310.9989 408.9
[M+K]+ 1331.9283 408.6
[M+H-H2O]+ 1275.9624 394.2
[M+HCOO]- 1337.9633 390.1
[M+CH3COO]- 1351.9790 368.0
[M+Na-2H]- 1313.9398 365.0
[M]+ 1292.9646 408.4
[M]- 1292.9656 408.4
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.