CID 52925330

Ps(16:1(9z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C42H70NO10P
SMILES
CCCCCC/C=C\CCCCCCCC(=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/C42H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20,22,26,28,38-39H,3-4,6,8-10,12,15,19,21,23-25,27,29-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,13-11-,16-14-,18-17-,22-20-,28-26-/t38-,39+/m1/s1
InChIKey
XTSJXSPMIHDKBK-QNNVDHPZSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(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

0
Patents

779.47375 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.48103 275.7
[M+Na]+ 802.46297 280.8
[M+NH4]+ 797.50757 282.4
[M+K]+ 818.43691 281.9
[M-H]- 778.46647 273.4
[M+Na-2H]- 800.44842 277.8
[M]+ 779.47320 277.0
[M]- 779.47430 277.0
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

No patent data available for this compound.