CID 131819991

Ps(22:5(7z,10z,13z,16z,19z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C50H78NO10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C50H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,36,38,46-47H,3-4,6,8-10,15-16,21-22,27-28,33-35,37,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,38-36-/t46-,47+/m1/s1
InChIKey
VEIMTAYKWQXBDJ-APRCHBBDSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

883.5363 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.54358 294.9
[M+Na]+ 906.52552 301.0
[M-H]- 882.52902 293.9
[M+NH4]+ 901.57012 304.9
[M+K]+ 922.49946 303.0
[M+H-H2O]+ 866.53356 284.8
[M+HCOO]- 928.53450 292.7
[M+CH3COO]- 942.55015 304.7
[M+Na-2H]- 904.51097 274.7
[M]+ 883.53575 292.0
[M]- 883.53685 292.0
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

No patent data available for this compound.