CID 52923378

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

Structural Information

Molecular Formula
C49H89NO8P
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)OCC[N+](C)(C)C
InChI
InChI=1S/C49H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,47H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-46H2,1-5H3/p+1/b11-9-,17-15-,23-21-,29-27-,35-33-/t47-/m1/s1
InChIKey
HMJDXQRQCLBIME-BVWWTNGZSA-O
Compound name
2-[[(2R)-2-henicosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

850.63257 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.63985 300.8
[M+Na]+ 873.62179 303.7
[M-H]- 849.62529 295.2
[M+NH4]+ 868.66639 310.2
[M+K]+ 889.59573 307.5
[M+H-H2O]+ 833.62983 285.5
[M+HCOO]- 895.63077 306.6
[M+CH3COO]- 909.64642 300.3
[M+Na-2H]- 871.60724 279.0
[M]+ 850.63202 299.1
[M]- 850.63312 299.1
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.