CID 9544923
Tg(18:2/18:2/21:0)[iso3]
Structural Information
- Molecular Formula
- C60H108O6
- SMILES
- CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
- InChI
- InChI=1S/C60H108O6/c1-4-7-10-13-16-19-22-25-28-29-30-33-35-38-41-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-42-39-36-32-27-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,31-32,57H,4-16,19,22-25,28-30,33-56H2,1-3H3/b20-17-,21-18-,31-26-,32-27-/t57-/m1/s1
- InChIKey
- CTPZQGUDKSDLOA-LOEWTSEVSA-N
- Compound name
- [(2S)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] henicosanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 925.82188 | 325.4 |
[M+Na]+ | 947.80382 | 330.0 |
[M-H]- | 923.80732 | 309.0 |
[M+NH4]+ | 942.84842 | 333.4 |
[M+K]+ | 963.77776 | 339.4 |
[M+H-H2O]+ | 907.81186 | 325.5 |
[M+HCOO]- | 969.81280 | 321.9 |
[M+CH3COO]- | 983.82845 | 322.2 |
[M+Na-2H]- | 945.78927 | 303.3 |
[M]+ | 924.81405 | 327.1 |
[M]- | 924.81515 | 327.1 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.