CID 53480228

Pip2(16:0/18:1(9z))

Structural Information

Molecular Formula
C43H83O19P3
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)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C43H83O19P3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)59-35(33-57-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-58-65(55,56)62-41-38(46)39(47)42(60-63(49,50)51)43(40(41)48)61-64(52,53)54/h17-18,35,38-43,46-48H,3-16,19-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/b18-17-/t35-,38?,39?,40?,41+,42?,43+/m1/s1
InChIKey
IQWUGLVLOWHAIC-YXSWCGMVSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

996.4741 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.48138 341.5
[M+Na]+ 1019.4633 329.1
[M-H]- 995.46682 339.1
[M+NH4]+ 1014.5079 343.8
[M+K]+ 1035.4373 332.3
[M+H-H2O]+ 979.47136 308.5
[M+HCOO]- 1041.4723 337.1
[M+CH3COO]- 1055.4880 312.8
[M+Na-2H]- 1017.4488 302.7
[M]+ 996.47355 347.7
[M]- 996.47465 347.7
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.