CID 52925894

Ps(22:2(13z,16z)/22:2(13z,16z))

Structural Information

Molecular Formula
C50H90NO10P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C50H90NO10P/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/h11-14,17-20,46-47H,3-10,15-16,21-45,51H2,1-2H3,(H,54,55)(H,56,57)/b13-11-,14-12-,19-17-,20-18-/t46-,47+/m1/s1
InChIKey
XTKLHBSWGQVLTF-JUGOELLVSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2,3-bis[[(13Z,16Z)-docosa-13,16-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

895.63025 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.63753 304.9
[M+Na]+ 918.61947 307.3
[M-H]- 894.62297 298.8
[M+NH4]+ 913.66407 312.8
[M+K]+ 934.59341 312.1
[M+H-H2O]+ 878.62751 294.4
[M+HCOO]- 940.62845 297.5
[M+CH3COO]- 954.64410 311.1
[M+Na-2H]- 916.60492 281.7
[M]+ 895.62970 303.1
[M]- 895.63080 303.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe