CID 131823131

Pgp(22:6(4z,7z,10z,13z,16z,19z)/20:2(11z,14z))

Structural Information

Molecular Formula
C48H80O13P2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](COP(=O)(O)O)O
InChI
InChI=1S/C48H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(50)57-43-46(44-60-63(55,56)59-42-45(49)41-58-62(52,53)54)61-48(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,27,29,33,35,45-46,49H,3-4,6,8-10,15-16,21,23,25-26,28,30-32,34,36-44H2,1-2H3,(H,55,56)(H2,52,53,54)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,29-27-,35-33-/t45-,46+/m0/s1
InChIKey
ABHMVWXFQJYJQT-VTAPOZJKSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

926.50745 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.51473 312.0
[M+Na]+ 949.49667 310.6
[M-H]- 925.50017 308.9
[M+NH4]+ 944.54127 320.8
[M+K]+ 965.47061 314.0
[M+H-H2O]+ 909.50471 291.9
[M+HCOO]- 971.50565 310.4
[M+CH3COO]- 985.52130 303.0
[M+Na-2H]- 947.48212 285.5
[M]+ 926.50690 313.8
[M]- 926.50800 313.8
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.