CID 9545473

Tg(16:1/21:0/22:2)[iso6]

Structural Information

Molecular Formula
C62H114O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C62H114O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,27,59H,4-15,17-18,20,22-23,26,28-58H2,1-3H3/b19-16-,24-21-,27-25-/t59-/m1/s1
InChIKey
JSKCQEIKSRPDKM-HMRPTURGSA-N
Compound name
[(2S)-2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

954.8615 Da
Monoisotopic Mass

25.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.86878 333.1
[M+Na]+ 977.85072 336.8
[M-H]- 953.85422 315.2
[M+NH4]+ 972.89532 340.8
[M+K]+ 993.82466 347.5
[M+H-H2O]+ 937.85876 332.9
[M+HCOO]- 999.85970 328.1
[M+CH3COO]- 1013.8754 328.0
[M+Na-2H]- 975.83617 309.8
[M]+ 954.86095 335.3
[M]- 954.86205 335.3
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.