CID 9776845

Pip2[4',5'](17:0/20:4)

Structural Information

Molecular Formula
C46H83O19P3
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H83O19P3/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)62-38(36-60-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-61-68(58,59)65-44-41(49)42(50)45(63-66(52,53)54)46(43(44)51)64-67(55,56)57/h11,13,17,19,21,23,27,29,38,41-46,49-51H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,58,59)(H2,52,53,54)(H2,55,56,57)/b13-11-,19-17-,23-21-,29-27-/t38-,41?,42+,43?,44-,45?,46?/m1/s1
InChIKey
WCRNOLFPASINGX-VXKRUXILSA-N
Compound name
[(2R)-1-heptadecanoyloxy-3-[hydroxy-[(1R,3S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

1032.4741 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1033.4814 345.0
[M+Na]+ 1055.4633 333.9
[M-H]- 1031.4668 343.9
[M+NH4]+ 1050.5079 348.3
[M+K]+ 1071.4373 336.9
[M+H-H2O]+ 1015.4714 312.1
[M+HCOO]- 1077.4723 341.9
[M+CH3COO]- 1091.4880 316.9
[M+Na-2H]- 1053.4488 306.4
[M]+ 1032.4736 351.8
[M]- 1032.4746 351.8
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

patents stripe