CID 154824093

Chebi:156554

Structural Information

Molecular Formula
C31H53N2O8PS
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
InChI
InChI=1S/C31H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(35)43-25-24-32-27(34)22-23-33-30(37)29(36)31(2,3)26-41-42(38,39)40/h8-9,11-12,14-15,17-18,29,36H,4-7,10,13,16,19-26H2,1-3H3,(H,32,34)(H,33,37)(H2,38,39,40)/b9-8-,12-11-,15-14-,18-17-/t29-/m0/s1
InChIKey
MOJJLJJUZFXGSD-SDQDSITQSA-N
Compound name
S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.32605 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.33333 246.0
[M+Na]+ 667.31527 257.0
[M+NH4]+ 662.35987 252.6
[M+K]+ 683.28921 251.4
[M-H]- 643.31877 246.5
[M+Na-2H]- 665.30072 251.5
[M]+ 644.32550 248.5
[M]- 644.32660 248.5
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.