CID 52925782

Ps(20:5(5z,8z,11z,14z,17z)/21:0)

Structural Information

Molecular Formula
C47H82NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/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/C47H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,43-44H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-42,48H2,1-2H3,(H,51,52)(H,53,54)/b8-6-,14-12-,20-18-,26-24-,32-30-/t43-,44+/m1/s1
InChIKey
SNRDUJXYZXCJSU-BIMFOYNESA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

851.5676 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.57488 294.1
[M+Na]+ 874.55682 297.6
[M-H]- 850.56032 290.0
[M+NH4]+ 869.60142 302.4
[M+K]+ 890.53076 300.7
[M+H-H2O]+ 834.56486 283.9
[M+HCOO]- 896.56580 288.7
[M+CH3COO]- 910.58145 302.5
[M+Na-2H]- 872.54227 272.5
[M]+ 851.56705 291.6
[M]- 851.56815 291.6
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

patents stripe