CID 131750499

Pip(18:2n6/18:1n7)

Structural Information

Molecular Formula
C45H82O16P2
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)OP(=O)(O)O)O
InChI
InChI=1S/C45H82O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h11,13-14,16-17,19,37,40-45,48-51H,3-10,12,15,18,20-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b13-11-,16-14-,19-17-/t37-,40?,41?,42?,43?,44-,45+/m1/s1
InChIKey
DKBZRUUBUZWOGC-NHYJNRHJSA-N
Compound name
[(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

940.5078 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.51508 301.9
[M+Na]+ 963.49702 299.6
[M+NH4]+ 958.54162 305.4
[M+K]+ 979.47096 302.0
[M-H]- 939.50052 296.8
[M+Na-2H]- 961.48247 299.6
[M]+ 940.50725 300.8
[M]- 940.50835 300.8
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.