CID 146171632

Hy-163163s

Structural Information

Molecular Formula
C60H108O6
SMILES
[2H]C(OC(=O)CCCCCCC/C=C\CCCCCCCC)(C(OC(=O)CCCCCCCCCC/C=C\C/C=C\CCCCC)(C(OC(=O)CCCCCCC/C=C\CCCCCCCC)([2H])[2H])[2H])[2H]
InChI
InChI=1S/C60H108O6/c1-4-7-10-13-16-19-22-25-28-29-30-33-36-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2)56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3/h16,19,25-28,31-32,57H,4-15,17-18,20-24,29-30,33-56H2,1-3H3/b19-16-,28-25-,31-26-,32-27-/i55D2,56D2,57D
InChIKey
ZGWKVAYMDCDYQO-NLGODUORSA-N
Compound name
[1,1,2,3,3-pentadeuterio-1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] (12Z,15Z)-henicosa-12,15-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

929.84595 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.85323 316.0
[M+Na]+ 952.83517 318.5
[M-H]- 928.83867 302.1
[M+NH4]+ 947.87977 324.5
[M+K]+ 968.80911 331.0
[M+H-H2O]+ 912.84321 310.4
[M+HCOO]- 974.84415 317.8
[M+CH3COO]- 988.85980 323.2
[M+Na-2H]- 950.82062 294.0
[M]+ 929.84540 322.5
[M]- 929.84650 322.5
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.