CID 9547157

Pip3[3',4',5'](17:0/20:4)

Structural Information

Molecular Formula
C46H84O22P4
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C([C@@H](C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H84O22P4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)64-38(36-62-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-63-72(60,61)68-43-41(49)44(65-69(51,52)53)46(67-71(57,58)59)45(42(43)50)66-70(54,55)56/h11,13,17,19,21,23,27,29,38,41-46,49-50H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,60,61)(H2,51,52,53)(H2,54,55,56)(H2,57,58,59)/b13-11-,19-17-,23-21-,29-27-/t38-,41?,42?,43?,44+,45?,46?/m1/s1
InChIKey
BKVMCHXQLWSEHU-XQZLWYMRSA-N
Compound name
[(2R)-1-[[(3S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-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

1112.4404 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1113.4477 295.0
[M+Na]+ 1135.4296 296.9
[M-H]- 1111.4331 299.0
[M+NH4]+ 1130.4742 294.9
[M+K]+ 1151.4036 284.2
[M+H-H2O]+ 1095.4377 279.7
[M+HCOO]- 1157.4386 295.9
[M+CH3COO]- 1171.4543 323.7
[M+Na-2H]- 1133.4151 312.6
[M]+ 1112.4399 279.0
[M]- 1112.4409 279.0
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