CID 9545164

Tg(59:5)

Structural Information

Molecular Formula
C62H110O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C62H110O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,24-29,31,33,59H,4-15,17-18,20-23,30,32,34-58H2,1-3H3/b19-16-,27-24-,28-25-,29-26-,33-31-/t59-/m1/s1
InChIKey
DNBGTWIVKWBVRD-LIHYKMDWSA-N
Compound name
[(2S)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

950.83026 Da
Monoisotopic Mass

23.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.83754 329.1
[M+Na]+ 973.81948 334.1
[M-H]- 949.82298 312.9
[M+NH4]+ 968.86408 337.5
[M+K]+ 989.79342 343.8
[M+H-H2O]+ 933.82752 329.1
[M+HCOO]- 995.82846 325.8
[M+CH3COO]- 1009.8441 326.1
[M+Na-2H]- 971.80493 306.9
[M]+ 950.82971 330.9
[M]- 950.83081 330.9
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.