CID 53480178

Pip(18:2n6/18:0)

Structural Information

Molecular Formula
C45H84O16P2
SMILES
CCCCCCCCCCCCCCCCCC(=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/C45H84O16P2/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/h11,13,17,19,37,40-45,48-51H,3-10,12,14-16,18,20-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b13-11-,19-17-/t37-,40?,41?,42?,43?,44-,45+/m1/s1
InChIKey
FGIULWWXUVRBPD-HYWAIWLASA-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] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

942.52344 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.53072 303.6
[M+Na]+ 965.51266 300.8
[M+NH4]+ 960.55726 307.1
[M+K]+ 981.48660 303.4
[M-H]- 941.51616 297.7
[M+Na-2H]- 963.49811 300.9
[M]+ 942.52289 302.2
[M]- 942.52399 302.2
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.