CID 131819990

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

Structural Information

Molecular Formula
C50H80NO10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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/C50H80NO10P/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/h5,7,11-14,17-20,23-26,29-32,46-47H,3-4,6,8-10,15-16,21-22,27-28,33-45,51H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t46-,47+/m1/s1
InChIKey
LKWJHWRZJZNGMU-WCVGAATBSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

885.552 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.55928 296.4
[M+Na]+ 908.54122 301.8
[M-H]- 884.54472 294.5
[M+NH4]+ 903.58582 306.0
[M+K]+ 924.51516 304.3
[M+H-H2O]+ 868.54926 286.1
[M+HCOO]- 930.55020 293.2
[M+CH3COO]- 944.56585 305.7
[M+Na-2H]- 906.52667 275.6
[M]+ 885.55145 293.6
[M]- 885.55255 293.6
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.