CID 131820044

Ps(24:1(15z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C50H86NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=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/C50H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,28,30,34,36,46-47H,3-5,7,9-11,13,15-16,21-27,29,31-33,35,37-45,51H2,1-2H3,(H,54,55)(H,56,57)/b8-6-,14-12-,19-17-,20-18-,30-28-,36-34-/t46-,47+/m1/s1
InChIKey
UPKCHRMUPUMMCH-RZORMMAMSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

891.59894 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.60622 302.3
[M+Na]+ 914.58816 306.6
[M+NH4]+ 909.63276 308.8
[M+K]+ 930.56210 309.0
[M-H]- 890.59166 297.2
[M+Na-2H]- 912.57361 301.8
[M]+ 891.59839 303.0
[M]- 891.59949 303.0
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.