CID 131750484

Pip(16:0/22:2(13z,16z))

Structural Information

Molecular Formula
C47H88O16P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H88O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13,17-18,39,42-47,50-53H,3-10,12,14-16,19-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,18-17-/t39-,42?,43?,44?,45?,46-,47+/m1/s1
InChIKey
LTEJCCMXPPUMAK-ADDDISLLSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

970.55475 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.56203 325.3
[M+Na]+ 993.54397 316.0
[M-H]- 969.54747 319.6
[M+NH4]+ 988.58857 326.6
[M+K]+ 1009.5179 320.6
[M+H-H2O]+ 953.55201 301.4
[M+HCOO]- 1015.5530 322.0
[M+CH3COO]- 1029.5686 312.9
[M+Na-2H]- 991.52942 292.7
[M]+ 970.55420 326.5
[M]- 970.55530 326.5
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.