CID 53480341

Pip3(16:0/18:1(9z))

Structural Information

Molecular Formula
C43H84O22P4
SMILES
CCCCCCCCCCCCCCCC(=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)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C43H84O22P4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)61-35(33-59-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-60-69(57,58)65-40-38(46)41(62-66(48,49)50)43(64-68(54,55)56)42(39(40)47)63-67(51,52)53/h17-18,35,38-43,46-47H,3-16,19-34H2,1-2H3,(H,57,58)(H2,48,49,50)(H2,51,52,53)(H2,54,55,56)/b18-17-/t35-,38?,39?,40?,41+,42?,43?/m1/s1
InChIKey
DJAHJSLZGQTVQW-LESZXOCASA-N
Compound name
[(2R)-1-[[(3S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1076.4404 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1077.4477 291.4
[M+Na]+ 1099.4296 293.6
[M-H]- 1075.4331 295.1
[M+NH4]+ 1094.4742 291.3
[M+K]+ 1115.4036 281.2
[M+H-H2O]+ 1059.4377 276.4
[M+HCOO]- 1121.4386 292.4
[M+CH3COO]- 1135.4543 320.1
[M+Na-2H]- 1097.4151 308.9
[M]+ 1076.4399 275.5
[M]- 1076.4409 275.5
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.