CID 52928654

Pa(12:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C35H59O8P
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C35H59O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22,24,33H,3-4,6,8-10,12,14,17,20-21,23,25-32H2,1-2H3,(H2,38,39,40)/b7-5-,13-11-,16-15-,19-18-,24-22-/t33-/m1/s1
InChIKey
HKNJYRNOKPLZRP-WPONNBHBSA-N
Compound name
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.3948 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.40208 251.5
[M+Na]+ 661.38402 255.7
[M-H]- 637.38752 245.4
[M+NH4]+ 656.42862 257.1
[M+K]+ 677.35796 254.7
[M+H-H2O]+ 621.39206 242.5
[M+HCOO]- 683.39300 257.8
[M+CH3COO]- 697.40865 261.4
[M+Na-2H]- 659.36947 234.0
[M]+ 638.39425 248.8
[M]- 638.39535 248.8
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

No patent data available for this compound.