CID 53480224
Pip2(16:0/16:1n7)
Structural Information
- Molecular Formula
- C41H79O19P3
- SMILES
- CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC/C=C\CCCCCC
- InChI
- InChI=1S/C41H79O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h14,16,33,36-41,44-46H,3-13,15,17-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/b16-14-/t33-,36?,37?,38?,39+,40?,41+/m1/s1
- InChIKey
- RXWJULSAXOVSMY-ZQPDWHBSSA-N
- Compound name
- [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 969.45018 | 335.2 |
[M+Na]+ | 991.43212 | 323.2 |
[M-H]- | 967.43562 | 333.5 |
[M+NH4]+ | 986.47672 | 337.5 |
[M+K]+ | 1007.4061 | 325.6 |
[M+H-H2O]+ | 951.44016 | 302.4 |
[M+HCOO]- | 1013.4411 | 331.6 |
[M+CH3COO]- | 1027.4568 | 308.2 |
[M+Na-2H]- | 989.41757 | 296.3 |
[M]+ | 968.44235 | 340.8 |
[M]- | 968.44345 | 340.8 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.