CID 53480236

Pip2(16:0/22:2n6)

Structural Information

Molecular Formula
C47H89O19P3
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)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H89O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17-18,39,42-47,50-52H,3-10,12,14-16,19-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,18-17-/t39-,42?,43?,44?,45+,46?,47+/m1/s1
InChIKey
SHGMQWUTBRMYTF-GBBOEYBKSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1050.5211 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1051.5284 351.8
[M+Na]+ 1073.5103 339.4
[M-H]- 1049.5138 348.7
[M+NH4]+ 1068.5549 354.5
[M+K]+ 1089.4843 343.7
[M+H-H2O]+ 1033.5184 318.7
[M+HCOO]- 1095.5193 346.7
[M+CH3COO]- 1109.5350 321.0
[M+Na-2H]- 1071.4958 313.5
[M]+ 1050.5206 359.2
[M]- 1050.5216 359.2
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.