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 248.4
[M+Na]+ 667.31527 252.1
[M-H]- 643.31877 247.8
[M+NH4]+ 662.35987 251.6
[M+K]+ 683.28921 250.9
[M+H-H2O]+ 627.32331 234.9
[M+HCOO]- 689.32425 247.4
[M+CH3COO]- 703.33990 262.8
[M+Na-2H]- 665.30072 230.6
[M]+ 644.32550 242.9
[M]- 644.32660 242.9
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.