CID 16218601

Tween 85

Structural Information

Molecular Formula
C60H108O8
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CO[C@@H]([C@@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)66-54(52-61)59-60(68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(53-65-59)67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-/t54-,55+,59-,60-/m1/s1
InChIKey
SSIXEULIHSQFFO-PDKVEDEMSA-N
Compound name
[(3S,4R,5R)-5-[(1R)-2-hydroxy-1-[(Z)-octadec-9-enoyl]oxyethyl]-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5269
References

3
Patents

956.80444 Da
Monoisotopic Mass

21.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.81172 328.8
[M+Na]+ 979.79366 335.5
[M-H]- 955.79716 316.1
[M+NH4]+ 974.83826 337.8
[M+K]+ 995.76760 342.4
[M+H-H2O]+ 939.80170 331.6
[M+HCOO]- 1001.8026 331.4
[M+CH3COO]- 1015.8183 324.3
[M+Na-2H]- 977.77911 305.8
[M]+ 956.80389 331.7
[M]- 956.80499 331.7
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

patents stripe