CID 131823387

Ps(20:4(8z,11z,14z,17z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C46H72NO10P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,30,32,42-43H,3-4,9-10,15-16,21-22,27-29,31,33-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,32-30-/t42-,43+/m1/s1
InChIKey
AKQGTVKPNFYOCX-RTUMCYBBSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

829.4894 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.49668 284.6
[M+Na]+ 852.47862 290.7
[M-H]- 828.48212 284.2
[M+NH4]+ 847.52322 294.3
[M+K]+ 868.45256 291.5
[M+H-H2O]+ 812.48666 274.7
[M+HCOO]- 874.48760 283.0
[M+CH3COO]- 888.50325 295.4
[M+Na-2H]- 850.46407 265.3
[M]+ 829.48885 281.1
[M]- 829.48995 281.1
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.