CID 9545863

Tg(17:1/21:0/22:6)[iso6]

Structural Information

Molecular Formula
C63H108O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H108O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,27-28,32,34,38,41,47,50,60H,4-6,8-9,11-15,17-18,20-23,26,29-31,33,35-37,39-40,42-46,48-49,51-59H2,1-3H3/b10-7-,19-16-,27-24-,28-25-,34-32-,41-38-,50-47-/t60-/m1/s1
InChIKey
XTZZULNZRNWXBP-ZRRHXWGSSA-N
Compound name
[(2R)-2-henicosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

960.8146 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.82188 328.3
[M+Na]+ 983.80382 334.3
[M-H]- 959.80732 313.4
[M+NH4]+ 978.84842 337.3
[M+K]+ 999.77776 343.5
[M+H-H2O]+ 943.81186 328.3
[M+HCOO]- 1005.8128 326.3
[M+CH3COO]- 1019.8285 326.7
[M+Na-2H]- 981.78927 306.7
[M]+ 960.81405 329.8
[M]- 960.81515 329.8
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.