CID 139596587

Ns00066433

Structural Information

Molecular Formula
C72H132O16
SMILES
CCCCCCCCCCCC(=O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]2([C@H]([C@@H]([C@H](O2)CO)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)CO)CO
InChI
InChI=1S/C72H132O16/c1-6-11-16-21-26-31-36-41-46-51-61(76)82-66-59(56-73)81-71(69(85-64(79)54-49-44-39-34-29-24-19-14-9-4)68(66)84-63(78)53-48-43-38-33-28-23-18-13-8-3)88-72(58-75)70(86-65(80)55-50-45-40-35-30-25-20-15-10-5)67(60(57-74)87-72)83-62(77)52-47-42-37-32-27-22-17-12-7-2/h59-60,66-71,73-75H,6-58H2,1-5H3/t59-,60-,66-,67-,68+,69-,70+,71-,72+/m1/s1
InChIKey
PIQIFOGXOVMODU-ICUSMKBQSA-N
Compound name
[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-di(dodecanoyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-di(dodecanoyloxy)-2-(hydroxymethyl)oxan-3-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1252.9515 Da
Monoisotopic Mass

23.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1253.958776 385.4
[M+Na]+ 1275.940718 386.6
[M-H]- 1251.944224 378.7
[M+NH4]+ 1270.985323 399.6
[M+K]+ 1291.914658 397.9
[M+H-H2O]+ 1235.948760 389.1
[M+HCOO]- 1297.949701 384.9
[M+CH3COO]- 1311.965351 364.5
[M+Na-2H]- 1273.926166 356.1
[M]+ 1252.95095142 397.0
[M]- 1252.95204858 397.0
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.