CID 131750506

Pip(20:1n9/18:1n9)

Structural Information

Molecular Formula
C47H88O16P2
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=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)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C47H88O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h17-19,21,39,42-47,50-53H,3-16,20,22-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b19-17-,21-18-/t39-,42?,43?,44?,45?,46-,47+/m1/s1
InChIKey
PSOUCAKLVLSNHK-YYGQWNSUSA-N
Compound name
[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

970.55475 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.56203 309.6
[M+Na]+ 993.54397 306.7
[M+NH4]+ 988.58857 313.1
[M+K]+ 1009.5179 309.6
[M-H]- 969.54747 303.1
[M+Na-2H]- 991.52942 306.4
[M]+ 970.55420 308.1
[M]- 970.55530 308.1
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.